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

	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
	Zhai Zhi-Wen 1; Shi Yan-Xia 2; Yang Ming-Yan 1; Sun Zhao-Hui 1; Weng Jian-Quan 1; Tan Cheng-Xia 1; Liu Xing-Hai 1; Li Bao-Ju 2; Zhang Yong-Gang 3
刊名	CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
	2016
卷号	35 期号:1 页码:25-33
关键词	1,2,3-thiadiazole 1,2,4-triazole synthesis crystal structure theoretical calculation antifungal activity
ISSN号	0254-5861
通讯作者	Zhai Zhi-Wen
英文摘要	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.
学科主题	Chemistry, Inorganic & Nuclear ; Crystallography
语种	英语
出版者	CHINESE JOURNAL STRUCTURAL CHEMISTRY
WOS记录号	WOS:000369463000003
内容类型	期刊论文
源URL	[http://111.203.20.206/handle/2HMLN22E/100857]
专题	蔬菜花卉研究所_植物保护研究室
作者单位	1.Zhejiang Univ Technol, Coll Chem Engn, Hangzhou 310014, Zhejiang, Peoples R China 2.Chinese Acad Agr Sci, Inst Vegetables & Flowers, Beijing 100014, Peoples R China 3.Shandong Acad Sci, Biol Inst, Jinan 250014, Peoples R China
推荐引用方式 GB/T 7714	Zhai Zhi-Wen,Shi Yan-Xia,Yang Ming-Yan,et al. 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[J]. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,2016,35(1):25-33.
APA	Zhai Zhi-Wen.,Shi Yan-Xia.,Yang Ming-Yan.,Sun Zhao-Hui.,Weng Jian-Quan.,...&Zhang Yong-Gang.(2016).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.CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,35(1),25-33.
MLA	Zhai Zhi-Wen,et al."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".CHINESE JOURNAL OF STRUCTURAL CHEMISTRY 35.1(2016):25-33.