Structural and spectroscopic characterization of a novel potential anti-inflammatory agent 3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)thione by first principle calculations.

•FT-Raman, FT-IR and UV–vis spectroscopic analysis of new synthesized anti-inflammatory agent C14H21N3S.•NLO properties and NBO analysis were investigated.•Nature of intermolecular hydrogen bonding between the monomeric forms investigated with the help of topological parameters.•Global and local reactivity descriptors computed to predict reactive sites on the molecule.