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Synthesis,Crystal Structure,DFT Studies and Antifungal Activity of 5-(4-Cyclopropyl-5-((3-fluorobenzyl)sulfonyl)-4H-1,2,4-triazol-3-yl)-4-methyl-1,2,3-thiadiazole

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Chinese Journal of Structural Chemistry 2016年第1期35卷 25-33页

作者：翟志文石延霞杨明艳孙召慧翁建全谭成侠刘幸海李宝聚张永刚 College of Chemical Engineering Zhejiang University of Technology Institute of Vegetables and Flowers Chinese Academy of Agricultural Sciences Biology Institute of Shandong Academy of Science

5-（4-Cyclopropyl-5-（（3-fluorobenzyl）sulfonyl）-4H-1,2,4-triazol-3-yl）-4-methyl-1,2,3-thiadiazole was synthesized and recrystallized from Et OH. The compound was characterized by ^1H NMR,MS,elemental analysis and X-ray diffraction. The structure-active relationship and the antifungal activity based on density functional theory calculation（DFT） and antifungal activities were investigated. The compound crystallizes in the monoclinic space group P121/n1 with a = 8.929（3）,b=12.715（4）,c=15.161（5） A°,β = 106.142（3）o,V = 1653.3（9） A°3,Z = 4 and R = 0.0393 for 3930 observed reflections with I 〉 2σ（I）. Theoretical calculation of the title compound was carried out with B3LYP/6-31G（d,p）. The full geometry optimization was carried out using the 6-31G（d,p） basis *** frontier orbital energy and atomic net charges were discussed. The observed results of the compound have been compared with theoretical results and the experimental data show good agreement with the calculated values. The compound exhibits good antifungal activity.

关键词： 1 2 3-thiadiazole 1 2 4-triazole synthesis crystal structure theoretical calculation antifungal activity

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Synthesis and biological evaluation of novel 1,2,4-triazole containing 1,2,3-thiadiazole derivatives

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Chinese Chemical Letters 2013年第12期24卷 1134-1136页

作者： Yue-Dong Li Wu-Tao Mao Zhi-Jin Fan Juan-Juan Li Zhen Fang Xiao-Tian Ji Xue-Wen Hua Guang-Ning Zong Feng-Yun Li Chao-Lun Liu Jian-Hua Yu State Key Laboratory of Elemento-Organic Chemistry Nankai University Division of Hematology College of Medicine and School of Public HealthThe Ohio State University

A series of novel 1,2,4-triazoles containing 1,2,3-thiadiazole derivatives were designed and synthesized. Their structures were confirmed by melting points, IR, 1H NMR, and elemental analysis and ESI-MS or HRMS. Preliminary bioassays indicated that these compounds exhibited very good insecticidal activity against Aphis laburni at 100 μg/mL, with mortality no less than 95%. Compounds 6a, 6c, 6f, 61 showed higher curative activity against TMV and compound 6h showed a higher induction effects against TMV in vivo at 100 μg/mL. Collectively, our data demonstrate a new strategy for control of insects and viruses.

关键词： 1 2 3-thiadiazole 1 2 4-Triazole Insecticidal activity Anti-TMV activity

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