LANGMUIR
·
2025
·
IF 3.9
Jie Zhou,Yang Zhao,Jiaheng Wang,Haoxiang Yang,Jingyue He,Lingzhi Ma,Bozhou Wang,Yatang Dai
In order to promote the green development of the nitration process of energy-containing materials and to reduce the environmental pollution and resource waste caused by the traditional nitration reaction. We used a solvent-free mechanochemical reaction to nitrify 3-amino-1,2,4-triazole and 3,5-diamino-1,2,4-triazole and successfully obtained 3-nitro-1,2,4-triazole and 3,5-dinitro-1,2,4-triazole by using sodium nitrite and molybdenum trioxide as catalysts. Several parameters affecting the nitration reaction were explored, and the structures of the products were analyzed by combining Gaussian, Multiwfn, and other computational software; also, single crystals of 3,5-dinitro-1,2,4-triazole sodium salt were cultivated and analyzed for their crystal structure and surface properties, and their copper and lead salts were obtained by reacting with metal salts. The present work provides a new idea for the development of green nitration of energy-containing materials.
研究领域:
化学工程
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材料科学
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环境科学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
JOURNAL OF LOSS PREVENTION IN THE PROCESS INDUSTRIES
·
2024
·
IF 3.6
Chenyang Pu,Zhi Wang,Boren Zheng,Bin Zhang
1,2,4-Triazole is a common intermediate used in the synthesis of pesticides and medicine, and has a very wide range of applications. As a kind of polynitrogen heterocycles, 1,2,4-triazole will release a lot of heat during thermal decomposition. If there is no comprehensive understanding of its pyrolysis behavior, there will be a very large thermal safety risk in the process involving 1,2,4-triazole in industrial production. At the same time, the instability of the substance may be affected by the presence of impurities, and the existing research on this aspect is quite scarce. Therefore, it is very necessary to study the effect of adding other substances on the thermal decomposition of 1,2, 4-triazole. The thermal decomposition characteristics and thermal runaway behavior of 1,2, 4-triazoles were revealed by thermodynamic experiments and various kinetic theoretical methods. According to the risk matrix, the thermal runaway danger level of 1,2, 4-triazole was determined to be level Ⅲ, which was an unacceptable risk. The results show that 1,2, 4-triazole has a huge heat release and the effect of thermal runaway is serious. In this study, three substances involved in the industrial production of fluconazole and flutriafol mixed with 1,2, 4-triazole were selected to explore their influence on the thermal decomposition of 1,2, 4-triazole under non-working conditions. DSC and ARC experiments consistently showed that these three impurities could reduce the reaction heat release of 1,2, 4-triazole to varying degrees, and confirmed that these three impurities could reduce the risk of thermal runaway of 1,2, 4-triazole to varying degrees. Among them, sodium hydride has the most outstanding performance, both in terms of reducing reaction heat release and reducing adiabatic temperature rise. The results can provide reference for loss control of 1,2,4-triazole in industrial applications.
研究领域:
化学工程
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热力学
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安全科学
✓ 已验证
DOI
高影响因子
Scientific Reports
·
2016
·Vol. 6
·期 1
·1-10
·
IF 5.228
Wu Haobo,Shen Jinyou,Wu Ruiqin,Sun Xiuyun,Li Jiansheng,Han Weiqing,Wang Lianjun
The highly recalcitrant 1H-1,2,4-triazole (TZ) is widely used in the synthesis of agricultural pesticide and considered to be an environmental pollutant. In this study, a novel strain NJUST26 capable of utilizing TZ as the sole carbon and nitrogen source, was isolated from TZ-contaminated soil, and identified as Shinella sp. The biodegradation assays suggested that optimal temperature and pH for TZ degradation by NJUST26 were 30 °C and 6–7, respectively. With the increase of initial TZ concentration from 100 to 320 mg L −1 , the maximum volumetric degradation rate increased from 29.06 to 82.96 mg L −1 d −1 , indicating high tolerance of NJUST26 towards TZ. TZ biodegradation could be accelerated through the addition of glucose, sucrose and yeast extract at relatively low dosage. The main metabolites, including 1,2-dihydro-3H-1,2,4-triazol-3-one (DHTO), semicarbazide and urea were identified. Based on these results, biodegradation pathway of TZ by NJUST26 was proposed, i.e., TZ was firstly oxidized to DHTO, and then the cleavage of DHTO ring occurred to generate N-hydrazonomethyl-formamide, which could be further degraded to biodegradable semicarbazide and urea.
研究领域:
环境微生物学
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生物修复
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有机化学
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产品关联
DOI
PubMed
高影响因子
RSC Advances
·
2017
·Vol. 7
·期 82
·52321-52326
·
IF 3.108
Zhenzhen Wu,Juan Li,Xian-Ming Zhang
In this study, we introduced 1H-1,2,4-triazole into the ordered nanochannels of propyl amino functioned MCM-41 and then investigated the hybrids' proton conducting performance. A high proton conductivity of 8.34 × 10−3 S cm−1 has been obtained at 120 °C, with 5 mol% mole ratio of dangling propyl amino and fully loaded 1H-1,2,4-triazole in the silica. The activation energy is 0.55 eV and 1.303 eV in the temperature range below and above 80 °C respectively, indicating that the charge transfer mechanism of the material involved both vehicle and Grotthuss process. The above results showed that loading of 1-H-1,2,4-triazole molecules into silica's ordered mesopores is a good strategy for excellent proton conductivity under intermediate temperature.
研究领域:
材料科学
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化学工程
✓ 已验证
产品关联
DOI
高影响因子
MOLECULES
·
2021
·Vol. 26
·期 22
·6948
·
IF 4.412
Mei Huang,Wen-Gui Duan,Gui-Shan Lin,Bao-Yu Li
A series of novel menthol derivatives containing 1,2,4-triazole-thioether moiety were designed, synthesized, characterized structurally, and evaluated biologically to explore more potent natural product-based antifungal agents. The bioassay results revealed that at 50 μg/mL, some of the target compounds exhibited good inhibitory activity against the tested fungi, especially againstPhysalospora piricola. Compounds5b(R =o-CH3Ph),5i(R =o-Cl Ph),5v(R =m,p-OCH3Ph) and5x(R =α-furyl) had inhibition rates of 93.3%, 79.4%, and 79.4%, respectively, againstP. piricola, much better than that of the positive control chlorothalonil. Compounds5v(R =m,p-OCH3Ph) and5g(R =o-Cl Ph) held inhibition rates of 82.4% and 86.5% againstCercospora arachidicolaandGibberella zeae, respectively, much better than that of the commercial fungicide chlorothalonil. Compound5b(R =o-CH3Ph) displayed antifungal activity of 90.5% and 83.8%, respectively, againstColleterichum orbicalareandFusarium oxysporumf. sp.cucumerinum. Compounds5m(R =o-I Ph) had inhibition rates of 88.6%, 80.0%, and 88.0%, respectively, againstF. oxysporumf. sp.cucumerinu,Bipolaris maydisandC. orbiculare. Furthermore, compound5b(R =o-CH3Ph) showed the best and broad-spectrum antifungal activity against all the tested fungi. To design more effective antifungal compounds againstP. piricola, 3D-QSAR analysis was performed using the CoMFA method, and a reasonable 3D-QSAR model (r2= 0.991,q2= 0.514) was established. The simulative binding pattern of the target compounds with cytochrome P450 14α-sterol demethylase (CYP51) was investigated by molecular docking.Keywords:menthol;1,2,4-triazole-thioether;antifungal activity;3D-QSAR;molecular docking
研究领域:
药理学
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化学信息学
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真菌学
✓ 已验证
DOI
高影响因子
MOLECULES
·
2022
·Vol. 27
·期 15
·4996
·
IF 4.927
Guang-Xi Yu,Ying Hu,Wei-Xin Zhang,Xin-Yi Tian,Sai-Yang Zhang,Yan Zhang,Shuo Yuan,Jian Song
[1,2,4]Triazolo[1,5-a]pyrimidine and indole skeletons are widely used to design anticancer agents. Therefore, in this work, a series of [1,2,4]triazolo[1,5-a]pyrimidine indole derivatives were designed and synthesized by the molecular hybridization strategy. The antiproliferative activities of the target compoundsH1–H18against three human cancer cell lines, MGC-803, HCT-116 and MCF-7, were tested. Among them, compoundH12exhibited the most active antiproliferative activities against MGC-803, HCT-116 and MCF-7 cells, with IC50values of 9.47, 9.58 and 13.1 μM, respectively, which were more potent than that of the positive drug5-Fu. In addition, compoundH12could dose-dependently inhibit the growth and colony formation of MGC-803 cells. CompoundH12exhibited significant inhibitory effects on the ERK signaling pathway, resulting in the decreased phosphorylation levels of ERK1/2, c-Raf, MEK1/2 and AKT. Furthermore, compound12induced cell apoptosis and G2/M phase arrest, and regulated cell cycle-related and apoptosis-related proteins in MGC-803 cells. Taken together, we report here that [1,2,4]triazolo[1,5-a]pyrimidine indole derivatives, used as anticancer agents via the suppression of ERK signaling pathway and the most active compound,H12, might be a valuable hit compound for the development of anticancer agents.Keywords:[1,2,4]triazolo[1,5-a]pyrimidine;indole;antiproliferative activities;ERK signaling pathway
研究领域:
药物化学
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肿瘤学
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药理学
✓ 已验证
DOI
PubMed
高影响因子
CHEMICAL RESEARCH IN CHINESE UNIVERSITIES
·
2017
·Vol. 33
·期 1
·70-73
·
IF 1.024
Li Bochao,Lin Xinrui,Zhang Yumin,Zhang Dawei,Xiao Yang,Lin Feng
A new series of 1-substituted phenyl-2-(1 H -1,2,4-triazol-1-yl)ethanone derivatives 3 a― 3 f was synthe-sized and their structures were characterized by IR, 1 H NMR, 13 C NMR and HRMS spectral analysis. Antimicrobial activities of the derivatives were measured against both bacteria and fungi. In vitro antifungal evaluation showed that five compounds( 3 b― 3 f) had growth inhibitory effects on the tested fungus, and three of them( 3 b, 3 c and 3 e) showed special efficacy against Gram negative bacteria.
研究领域:
有机化学
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药理学
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微生物学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2022
·
IF 3.119
Yang Li,Kejia Liu,Long Meng,Yong Wang
The solubility of methyl 1,2,4-triazole-3-carboxylate in 14 solvents (methanol, ethanol, 1-propanol, 2-propanol, 1-butanol, isobutyl alcohol, acetonitrile, acetone, 2-pentanone, 3-pentanone, 4-methyl-2-pentanone, cyclopentanone, cyclohexanone, tetrahydrofuran) in the range from 278.15 to 318.15 K and at atmospheric pressure was measured in this study. The solubility of methyl 1,2,4-triazole-3-carboxylate in all solvents increases with the increasing temperature. The solubility of methyl 1,2,4-triazole-3-carboxylate in the solvents except for methanol and cyclohexanone does not show much difference, and is significantly smaller than that in methanol and cyclohexanone. The solubility of methyl 1,2,4-triazole-3-carboxylate is not strictly related to polarity of the solvents as it is to the existence of other factors. The solubility of methyl 1,2,4-triazole-3-carboxylate was correlated by the λh equation, modified Apelblat model, and Yaws model. The Yaws model is the best one among the three models with average relative deviation (ARD) and average root-mean-square deviation (104(RMSD)) of 1.18% and 0.364. The work in this study provides important solubility data for purification and synthesis of methyl 1,2,4-triazole-3-carboxylate.
研究领域:
化学工程
·
物理化学
✓ 已验证
DOI
高影响因子
ARCHIV DER PHARMAZIE
·
2019
·Vol. 352
·期 8
·1800313
·
IF 2.145
Ming-Xia Song,Yuping Huang,Shiben Wang,Zeng-Tao Wang,Xian-Qing Deng
A novel series of benzoxazole derivatives containing 1,2,4-triazolone ( 5a-m ) was designed. These compounds were synthesized in order to screen their anticonvulsant activities by the maximal electroshock seizure (MES) model and the subcutaneous pentylenetetrazole (sc-PTZ) seizure model in mice. The rotarod test was used to evaluate their neurotoxicities. Most of the compounds showed anti-MES activities at 100 and 300 mg/kg. Compound 5f , which showed potential anticonvulsant activity in the MES model with ED 50 values of 22.0 mg/kg, was considered as the most promising one in this study. It exhibited greater safety than that of carbamazepine and valproate regarding neurotoxicity. The efficacy of compound 5f in inhibiting the tonic seizures and death induced by the convulsants 3-mercaptopropionic acid and BIC was also verified. In an enzyme-linked immunosorbent assay, compound 5f and the positive drug phenytoin significantly increased the γ-aminobutyric acid (GABA) level in the mouse brain. Further, pretreatment with an inhibitor of the GABA synthesizing enzyme dramatically raised the ED 50 value of 5f in the MES model. These results confirmed that the compound 5f plays its anticonvulsive action via regulating the GABA function in the brain. Also, a docking study of the compound 5f in the benzodiazepine (BZD) binding site of the GABA A receptor confirmed possible binding of the compound 5f with BZD receptors.
研究领域:
药理学
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神经科学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
Frontiers in Materials
·
2022
·
IF 3.985
Guo Xin,Wang Jinke,Huang Luyao,Wang Yajie,Ma Li,Zhang Dawei,Ma Lingwei
The corrosion inhibition effect of 3-amino-5-mercapto-1,2,4-triazole (AMT) on AA2024 aluminium alloy in 3.5 wt.% NaCl solution was investigated, and the corrosion inhibition mechanism was revealed. The influence of AMT concentration on the corrosion inhibition performance was evaluated by potentiodynamic polarization curve and electrochemical impedance spectroscopy (EIS). Surface analysis and surface-enhanced Raman scattering (SERS) spectra were used to study the adsorption process and corrosion inhibition mechanism of AMT on the alloy surface. Polarization curve and EIS results showed that when the AMT concentration was 1.5 g/L, the corrosion current density (icorr) was the lowest and the resistance of adsorption film (Rf) was the largest, illustrating the highest corrosion inhibition efficiency. Moreover, the adsorption kinetics process of AMT was revealed by SERS measurement, and a positive correlation between the SERS intensity and Rf values of AMT after different immersion time was achieved. It indicated that the efficient adsorption of corrosion inhibitors significantly enhanced the corrosion inhibition performance. Density functional theory (DFT) and molecular dynamics simulations were used to give further insight into the adsorption and inhibition mechanism of AMT on the aluminium alloy surface.
研究领域:
材料科学
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电化学
·
理论计算
✓ 已验证
产品关联
DOI
高影响因子
RSC Advances
·
2025
·Vol. 15
·期 34
·28084-28092
·
IF 4.6
Yangming Jiang,Jiansong An,Yu Xia,Qiang Fei,Daoping Wang,Yang Lu,Wenneng Wu
The aim of this study was to design and synthesize 17 novel 1,2,4-triazole thioether derivatives containing 1,3,4-thiadiazole thioether. Bioactivity assays indicated that several target compounds exhibited moderate to good antifungal and antibacterial activities. Notably, compound 9d demonstrated significantly stronger antifungal activity against Trichoderma sp. in Morchella esculenta (TSM) and Mucor sp. in Dictyophora rubrovalvata (MSD), with EC50 values of 9.25 and 12.95 μg mL−1, respectively, compared to the commercial fungicide pyrimethanil, which had EC50 values of 35.29 and 15.51 μg mL−1. Furthermore, compound 9d found to have strong antibacterial activity against Pseudomonas syringae pv. actinidiae (PSA) in vitro, with an EC50 of 9.34 μg mL−1, markedly superior to that of thiodiazole copper (81.74 μg mL−1). Additionally, the in vivo anti-PSA assessment revealed therapeutic and protective activities at 200 μg mL−1 of 59.39% and 79.33%, respectively, outperforming thiodiazole copper (38.91% and 67.64%, respectively). According to molecular docking simulations the interaction between compound 9d and FtsZ was mainly due to hydrogen bond formations with GLU-296, ARG-301, LYS-188, ASP-29 and GLY-30. This report suggests that these novel 1,2,4-triazole thioether derivatives featuring a 1,3,4-thiadiazole skeleton may effectively mitigate fungal and bacterial threats to plants.
研究领域:
药物化学
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微生物学
·
植物病理学
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生物有机化学
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分子生物学
✓ 已验证
DOI
PubMed
高影响因子
CRYSTENGCOMM
·
2024
·Vol. 26
·期 26
·3501-3508
·
IF 2.6
Manman Wang,Xing Zhang,Zifeng Wang,Dongze Li,Shusen Chen,Qinghai Shu
3-Nitro-1,2,4-triazole-5-one (NTO) has received wide attention and has applications owing to its excellent detonation performance and low sensitivity. A new crystal form of NTO was prepared via the solvent evaporation method and named γ-NTO. Its crystal properties were studied through single-crystal X-ray diffraction, and the results indicated that the unit cell of γ-NTO belongs to the monoclinic space group Pc, with eight molecules in the single unit cell. The density of this crystal is calculated to be 1.907 g cm−3, which is higher than that of β-NTO and similar to that of α-NTO. The crystal morphology was calculated to be a polygonal shape with a symmetrical growth pattern using the reactive force field. Based on the analysis of reactive molecular dynamics, the thermal decomposition mechanism of different crystal forms of NTO was elucidated, and the results showed that γ-NTO demonstrates higher gas production, providing a successful way to enhance detonation performance. The results of IR and differential thermal analysis (DTA) support the above conclusions.
研究领域:
材料科学
·
化学
✓ 已验证
产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）