数字农科院2.0

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

文献类型： 外文期刊

作者： Zhai Zhi-Wen;Yang Ming-Yan;Sun Zhao-Hui;Weng Jian-Quan;Tan Cheng-Xia;Liu Xing-Hai;Shi Yan-Xia;Li Bao-Ju;Zhang Yong-Gang

作者机构：

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

期刊名称： CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

ISSN： 0254-5861

年卷期： 2016 年 35 卷 1 期

页码：

收录情况： SCI

摘要： 5-(4-Cyclopropy1-5-((3-fluorobenzypsulfonyl)-4H-1,2,4-triazol-3-yl)-4-methyl-1,2,3-thiadiazole was synthesized and recrystallized from EtOH. The compound was characterized by H-1 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) angstrom, beta = 106.142(3)degrees, V = 1653.3(9) angstrom(3), Z = 4 and R = 0.0393 for 3930 observed reflections with I > 2 sigma(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 set. The 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.

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