Crystal Structure of 1-(4-Benzylpiperazino)methyl-3-phenyl-1,2,4-triazole-5-thione

Abstract

The title compound, 1-(4-benzylpiperazino)methyl-3-phenyl-1,2,4-triazole-5-thione, C₂₀H₂₃N₅S, crystallizes in the monoclinic space group P2/c with the following unit cell parameters: a = 18.6157(9)Å, b = 11.0013(5)Å, c = 21.6202(14)Å, β = 120.561(4)° and V = 3812.7(4)ų. The crystal structure was solved with a final R = 0.1045 using 4996 independent reflections and contains two independent molecules in the asymmetric unit. Each independent molecule exists as part of an N-H…N hydrogen-bonded centrosymmetric R₂²(18) dimer. An extensive three-dimensional network of N-H…N, C-H…N and C-H…S hydrogen bonds, with π-π and π-ring interactions are responsible for crystal stabilization. Intermolecular hydrogen bonds and C-H…π interactions produce R₂²(10), R₃³(19), R₄⁴(26), R₆⁶(37) and R₈⁸(54) rings.