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4-氨基-3-（邻甲苯氧基甲基）-1H-1,2,4-三唑-5（4H）-硫酮

4-Amino-3-(o-tolyl-oxymeth-yl)-1H-1,2,4-triazole-5(4H)-thione.

作者信息

Fun Hoong-Kun, Liew Wei-Ching, Vijesh A M, Padaki Mahesh, Isloor Arun M

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Jul 18;65(Pt 8):o1910-1. doi: 10.1107/S1600536809027275.

DOI:10.1107/S1600536809027275
PMID:21583598
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2977493/
Abstract

The asymmetric unit of the title compound, C(10)H(12)N(4)OS, contains two independent mol-ecules, A and B, which differ significantly in the relative orientations of the benzene and triazole rings. The dihedral angle between the above two rings is 6.94 (5)° in mol-ecule A and 77.60 (5)° in mol-ecule B. In the crystal, mol-ecules are linked into a three-dimensional network by N-H⋯S, N-H⋯O, N-H⋯N and C-H⋯S hydrogen bonds and π-π inter-actions between the benzene and triazole rings [centroid-centroid distance = 3.5311 (6) Å] are also present.

摘要

标题化合物C(10)H(12)N(4)OS的不对称单元包含两个独立分子，A和B，它们在苯环和三唑环的相对取向上有显著差异。上述两个环之间的二面角在分子A中为6.94 (5)°，在分子B中为77.60 (5)°。在晶体中，分子通过N-H⋯S、N-H⋯O、N-H⋯N和C-H⋯S氢键连接成三维网络，并且苯环和三唑环之间还存在π-π相互作用[质心-质心距离 = 3.5311 (6) Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f526/2977493/1f4fc9588ddd/e-65-o1910-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f526/2977493/c27845e3f4a0/e-65-o1910-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f526/2977493/1f4fc9588ddd/e-65-o1910-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f526/2977493/c27845e3f4a0/e-65-o1910-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f526/2977493/1f4fc9588ddd/e-65-o1910-fig2.jpg

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