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4-Benzyl-3-(thio-phen-2-yl)-4,5-di-hydro-1H-1,2,4-triazole-5-thione.

ABSTRACT: In the title compound, C13H11N3S2, the triazole and thio-phene rings are coplanar [dihedral angle = 6.22?(13)°]. By contrast, the phenyl ring is perpendicular to the triazole ring [dihedral angle = 85.58?(13)°], so that the mol-ecule has an L-shape. The thio-phene S atom is syn with the ring imine N atom. In the crystal, eight-membered {?HNCS}2 synthons form between centrosymmetrically related mol-ecules, leading to dimeric aggregates that are connected into a supra-molecular layer parallel to (101) by ?-? inter-actions between centrosymmetrically related triazole rings [centroid-centroid distance = 3.6091?(15)?Å] and C-H?? inter-actions.

SUBMITTER: Al-Shehri MM

PROVIDER: S-EPMC3648233 | biostudies-literature | 2013 May

REPOSITORIES: biostudies-literature

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4-Benzyl-3-(thio-phen-2-yl)-4,5-di-hydro-1H-1,2,4-triazole-5-thione.

Al-Shehri Mona M MM El-Emam Ali A AA El-Brollosy Nasser R NR Ng Seik Weng SW Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20130413 Pt 5

In the title compound, C13H11N3S2, the triazole and thio-phene rings are coplanar [dihedral angle = 6.22 (13)°]. By contrast, the phenyl ring is perpendicular to the triazole ring [dihedral angle = 85.58 (13)°], so that the mol-ecule has an L-shape. The thio-phene S atom is syn with the ring imine N atom. In the crystal, eight-membered {⋯HNCS}2 synthons form between centrosymmetrically related mol-ecules, leading to dimeric aggregates that are connected into a supra-molecular layer parallel to ( ...[more]

PMID: 23723853

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