Abstract
Crystals of the title compound, C12H14N4S, were obtained from a condensation reaction of 4-amino-3-ethyl-1H-1,2,4-triazole-5(4H)-thione and 2-methylbenzaldehyde. In the molecular structure, there is a short N=C double bond [1.255 (2) Å], and the benzene and triazole rings are located on opposite sites of this double bond. The two rings are approximately parallel to each other, the dihedral angle being 1.75 (11)°. A partially overlapped arrangement is observed between the nearly parallel triazole and benzene rings of adjacent molecules; the perpendicular distance of the centroid of the triazole ring from the benzene ring is 3.482 Å, indicating the existence of π–π stacking in the crystal structure.
Highlights
Crystals of the title compound, C12H14N4S, were obtained from a condensation reaction of 4-amino-3-ethyl-1H-1,2,4triazole-5(4H)-thione and 2-methylbenzaldehyde
There is a short N C double bond [1.255 (2) A ], and the benzene and triazole rings are located on opposite sites of this double bond
The two rings are approximately parallel to each other, the dihedral angle being 1.75 (11)
Summary
Key indicators: single-crystal X-ray study; T = 295 K; mean (C–C) = 0.003 A; R factor = 0.047; wR factor = 0.121; data-to-parameter ratio = 18.3. Crystals of the title compound, C12H14N4S, were obtained from a condensation reaction of 4-amino-3-ethyl-1H-1,2,4triazole-5(4H)-thione and 2-methylbenzaldehyde. There is a short N C double bond [1.255 (2) A ], and the benzene and triazole rings are located on opposite sites of this double bond. The two rings are approximately parallel to each other, the dihedral angle being 1.75 (11). A partially overlapped arrangement is observed between the nearly parallel triazole and benzene rings of adjacent molecules; the perpendicular distance of the centroid of the triazole ring from the benzene ring is 3.482 A , indicating the existence of – stacking in the crystal structure
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