Microwave Assistant Synthesis, Antifungal Activity and DFT Theoretical Study of Some Novel 1,2,4-Triazole Derivatives Containing Pyridine Moiety

International Journal of Molecular Sciences

Guo-Xiang Sun³  Ming-Yan Yang¹  Yan-Xia Shi²  Zhao-Hui Sun¹  Xing-Hai Liu¹  Hong-Ke Wu³  Bao-Ju Li² 

[1] College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, China; E-Mails:;Institute of Vegetables and Flowers, Chinese Academy of Agricultural Sciences, Beijing 100014, China; E-Mail:;School of Chemical and Biological Engineering, Yancheng Institute of Technology, Yancheng 224051, China; E-Mails:

关键词: 1;    2;    4-triazole;    pyridine;    synthesis;    fungicidal activity;    thioether;    theoretical calculations;   

DOI  :  10.3390/ijms15058075

来源: mdpi

【 摘 要 】

In order to investigate the biological activity of novel 1,2,4-triazole compounds, seventeen novel 1,2,4-triazole derivatives containing pyridine moiety were synthesized under microwave assistant condition by multi-step reactions. The structures were characterized by ¹H NMR, MS and elemental analyses. The target compounds were evaluated for their fungicidal activities against Stemphylium lycopersici (Enjoji) Yamamoto, Fusarium oxysporum. sp. cucumebrium, and Botrytis cinerea in vivo, and the results indicated that some of the title compounds displayed excellent fungicidal activities. Theoretical calculation of the title compound was carried out with B3LYP/6-31G (d,p). The full geometry optimization was carried out using 6-31G (d,p) basis set, and the frontier orbital energy, atomic net charges were discussed, and the structure-activity relationship was also studied.

【 授权许可】

CC BY   
© 2014 by the authors; licensee MDPI, Basel, Switzerland