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Crystal structure of 4-amino-3-(thio-phen-3-ylmeth-yl)-1H-1,2,4-triazole-5(4H)-thione.

ABSTRACT: In the title compound, C₇H₈N₄S₂, the thio-phene ring shows rotational disorder over two orientations in a 0.6957 (15):0.3043 (15) ratio. The plane of the 1,2,4-triazole ring makes a dihedral angle of 75.02 (17)° with the major-disorder component of the thiophene ring. In the crystal, two types of inversion dimers, described by the graph-set motifs R₂²(8) and R₂²(10), are formed by N-H⋯S inter-actions. Chains of mol-ecules running in the [101] direction are linked by weaker N-H⋯N inter-actions. The thio-phene ring is involved in π-π and C-H⋯π inter-actions.

SUBMITTER: Vu Quoc T

PROVIDER: S-EPMC5588588 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature

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Crystal structure of 4-amino-3-(thio-phen-3-ylmeth-yl)-1H-1,2,4-triazole-5(4H)-thione.

Vu Quoc Trung T Nguyen Ngoc Linh L Do Truc Vy V Duong Khanh Linh L Ha Manh Hung H Thang Pham Chien C Van Meervelt Luc L

Acta crystallographica. Section E, Crystallographic communications 20170830 Pt 9

In the title compound, C7H8N4S2, the thio-phene ring shows rotational disorder over two orientations in a 0.6957 (15):0.3043 (15) ratio. The plane of the 1,2,4-triazole ring makes a dihedral angle of 75.02 (17)° with the major-disorder component of the thiophene ring. In the crystal, two types of inversion dimers, described by the graph-set motifs R22(8) and R22(10), are formed by N-H⋯S inter-ac ...[more]

PMID: 28932482

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