Crystal structure, Hirshfeld surface analysis and computational studies of 5-[(prop-2-en-1-yl)sulfan-yl]-1-[2-(trifluoromethyl)phenyl]-1H-tetrazole

The title compound, C11H9F3N4S, was synthesized from 2-(trifluoromethyl) aniline by a multi-step reaction. It crystallizes in the non-centrosymmetric space group Pna2(1), with one molecule in the asymmetric unit, and is constructed from a pair of aromatic rings [2-(trifluoromethyl) phenyl and tetrazole], which are twisted by 76.8 (1)degrees relative to each other because of significant steric hindrance of the trifluoromethyl group at the ortho position of the benzene ring. In the crystal, very weak C-H center dot center dot center dot N and C-H center dot center dot center dot F hydrogen bonds and aromatic pi-pi stacking interactions link the molecules into a three-dimensional network. To further analyse the intermolecular interactions, a Hirshfeld surface analysis, as well as interaction energy calculations, were performed.