Molecules 2013, 18(10), 12725-12739; doi:10.3390/molecules181012725
Article

Microwave Assisted Synthesis, Antifungal Activity and DFT Theoretical Study of Some Novel 1,2,4-Triazole Derivatives Containing the 1,2,3-Thiadiazole Moiety

1 College of Biology and Environmental Engineering, Zhejiang Shuren University, Hangzhou 310015, Zhejiang, China 2 College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014, Zhejiang, China
* Author to whom correspondence should be addressed.
Received: 3 September 2013; in revised form: 11 October 2013 / Accepted: 11 October 2013 / Published: 15 October 2013
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Abstract: In order to investigate the biological activity of 1,2,4-triazole compounds, seventeen novel 1,2,4-triazole derivatives containing 1,2,3-thiadiazole moieties were synthesized by multi-step reactions under microwave assisted conditions. The structures were characterized by 1H-NMR, 13C-NMR, MS and elemental analyses. The target compounds were evaluated for their in vivo fungicidal activities against Corynespora cassiicola, Pseudomonas syringae pv. Lachrymans, and Pseudoperonospora cubensis, and the results indicated that some of the title compounds displayed good fungicidal activities. Theoretical calculations on the title compounds were carried out at the B3LYP/6-31G (d,p). level. The full geometry optimization was carried out using the 6-31G(d,p) basis set, and the frontier orbital energy, atomic net charges were discussed, and the structure-activity relationships were also studied.
Keywords: 1,2,4-triazole; 1,2,3-thiadiazole; synthesis; fungicidal activity; thioether; theoretical calculations

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MDPI and ACS Style

Sun, N.-B.; Fu, J.-Q.; Weng, J.-Q.; Jin, J.-Z.; Tan, C.-X.; Liu, X.-H. Microwave Assisted Synthesis, Antifungal Activity and DFT Theoretical Study of Some Novel 1,2,4-Triazole Derivatives Containing the 1,2,3-Thiadiazole Moiety. Molecules 2013, 18, 12725-12739.

AMA Style

Sun N-B, Fu J-Q, Weng J-Q, Jin J-Z, Tan C-X, Liu X-H. Microwave Assisted Synthesis, Antifungal Activity and DFT Theoretical Study of Some Novel 1,2,4-Triazole Derivatives Containing the 1,2,3-Thiadiazole Moiety. Molecules. 2013; 18(10):12725-12739.

Chicago/Turabian Style

Sun, Na-Bo; Fu, Jian-Qun; Weng, Jian-Quan; Jin, Jian-Zhong; Tan, Cheng-Xia; Liu, Xing-Hai. 2013. "Microwave Assisted Synthesis, Antifungal Activity and DFT Theoretical Study of Some Novel 1,2,4-Triazole Derivatives Containing the 1,2,3-Thiadiazole Moiety." Molecules 18, no. 10: 12725-12739.

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