Abstract
In the title compound, C13H11N3S2, the phenyl ring is twisted from the 1,2,4-triazole plane by 63.35 (9)° and by 47.35 (9)° from the thio-phene plane. In the crystal, chains of mol-ecules running along the c-axis direction are formed by N-H⋯S inter-actions [graph-set motif C(4)]. The 1,2,4-triazole and phenyl rings are involved in π-π stacking inter-actions [centroid-centroid distance = 3.4553 (10) Å]. The thio-phene ring is involved in C-H⋯S and C-H⋯π inter-actions. The inter-molecular inter-actions in the crystal packing were further analysed using Hirshfield surface analysis, which indicates that the most significant contacts are H⋯H (35.8%), followed by S⋯H/H⋯S (26.7%) and C⋯H/H⋯C (18.2%).
Highlights
The triazole ring is an important component of bioactive heterocycles because of its effect in bactericides, pesticides and fungicides (Sengupta et al, 1978; Singh et al, 1979; Giri et al, 1978)
Combinations of the thiophene ring with other heterocyclic rings applied in conducting polymers have been investigated (Ho et al, 2002; Mohamed et al, 2014; Bondarev et al, 2010)
The polymer obtained from 4-phenyl-3-(thiophen-3-yl-methyl)-1H-1,2,4triazole-5(4H)-thione was further characterized by IR spectroscopy and TGA
Summary
The triazole ring is an important component of bioactive heterocycles because of its effect in bactericides, pesticides and fungicides (Sengupta et al, 1978; Singh et al, 1979; Giri et al, 1978). Thiophene-containing 1,2,4triazole derivatives have been studied and these compounds have shown promising antimycotic activity (Wujec et al, 2004). As part of our studies, we have synthesized a new thiophene monomer containing 1,2,4-triazole-5-thione. The polymer obtained from 4-phenyl-3-(thiophen-3-yl-methyl)-1H-1,2,4triazole-5(4H)-thione was further characterized by IR spectroscopy and TGA. We present here the synthesis and crystal structure of the title compound. The central 1,2,4-triazole ring exists in its thione tautomeric state with a C2 S1 distance of 1.6845 (16) A. The plane of the 1,2,4-triazole ring forms dihedral angles of 79.70 (9) and 63.35 (9) with the best planes through the thiophene and phenyl rings, respectively. The thiophene ring does not show rotational disorder as observed in previous structure determinations of similar compounds (Vu Quoc et al, 2017)
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