Thiol–thione tautomeric analysis, spectroscopic (FT-IR, Laser-Raman, NMR and UV–vis) properties and DFT computations of 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule

• The molecular structure was investigated with B3LYP/6-311 ++G(d,p) level.
• The spectroscopic properties were invesitigated by using experimental and computational methods.
• HOMO-LUMO analyses were made.

In this study, the 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule (C7H6N4S) molecule has been characterized by using FT-IR, Laser-Raman, NMR and UV–vis spectroscopies. Quantum chemical calculations have been performed to investigate the molecular structure (thione–thiol tautomerism), vibrational wavenumbers, electronic transition absorption wavelengths in DMSO solvent and vacuum, proton and carbon-13 NMR chemical shifts and HOMOs-LUMOs energies at DFT/B3LYP/6-311 ++G(d,p) level for all five tautomers of the title molecule. The obtained results show that the calculated vibrational wavenumbers, NMR chemical shifts and UV–vis wavelengths are in a good agreement with experimental data.

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