Crystal structure of bis-(1-benzyl-1H-1,2,4-triazole) perchloric acid monosolvate

Acta Crystallogr Sect E Struct Rep Online. 2014 Nov 26;70(Pt 12):o1290-1. doi: 10.1107/S1600536814024829. eCollection 2014 Dec 1.

Abstract

The title compound, 2C9H9N3·HClO4, was prepared by reaction of 1-benzyl-1H-1,2,4-triazole and HClO4 in ethanol at room temperature. The asymmetric unit consists of two mol-ecules of 1-benzyl-1H-1,2,4-triazole and one of HClO4 mol-ecule. The benzene and triazole rings make dihedral angles of 85.45 (8) and 84.76 (8)° in the two mol-ecules. The H-atom position of the perchloric acid mol-ecule is split over two O atoms (real peaks on difference map), with site-occupation factors of 0.5. These H atoms form two classical hydrogen bonds [2.546 (5) and 2.620 (4) Å] with the same N atoms in both mol-ecules. Five inter-molecular non-classical C-H⋯O inter-actions, with C⋯O distances in the range 3.147 (5)-3.483 (5) Å, are found in the crystal structure.

Keywords: 1H-1,2,4-triazole; anti­viral activity; crystal structure; perchloric acid.