Crystal structure of 4-{[(1H-1,2,4-triazol-1-yl)methyl]sulfanyl}phenol

• Main Authors: Yong-Le Zhang, Chuang Zhang, Wei Guo, Jing Wang
• Format: Article
• Language: English
• Published: International Union of Crystallography 2014-10-01
• Series: Acta Crystallographica Section E
• Subjects: crystal structure; 1,2,4-triazole derivative; hydrogen bonding; π–π stacking; biological activity
• Online Access: http://scripts.iucr.org/cgi-bin/paper?S1600536814019965

In the title compound, C9H9N3OS, the plane of the benzene ring forms a dihedral angle of 33.40 (5)° with that of the triazole group. In the crystal, molecules are linked by O—H...N hydrogen bonds involving the phenol –OH group and one of the unsubstituted N atoms of the triazole ring, resulting in chains along [010]. These chains are further extended into a layer parallel to (001) by weak C—H...N hydrogen-bond interactions. Aromatic π–π stacking [centroid–centroid separation = 3.556 (1) Å] between the triazole rings links the layers into a three-dimensional network.