Cox, James R. published the artcileTautomerism of 1,2,3- and 1,2,4-triazole in the gas phase and in aqueous solution: a combined ab initio quantum mechanics and free energy perturbation study, Recommanded Product: 4H-1,2,4-Triazole, the publication is Journal of Physical Chemistry (1990), 94(14), 5499-501, database is CAplus.
The energy differences between the tautomers of 1,2,3- and 1,2,4-triazole have been estimated at the 6-31G**(MP2)//3-21G level including zero-point effects. The results confirm that only a single tautomer of each isomer is expected to be observed in the gas phase. In aqueous solution the free energy separation of tautomers is considerably reduced and has been estimated by use of the free energy perturbation method. These calculations agree with the exptl. findings that for 1,2,3-triazole both tautomers are observed in a polar solvent, whereas for 1,2,4-triazole the concentration of the rare tautomer is still extremely low.
Journal of Physical Chemistry published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Recommanded Product: 4H-1,2,4-Triazole.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics