Alkorta, Ibon published the artcileA density functional theoretical study of the influence of cavities and water molecules on tautomerism: the case of pyridones and 1,2,4-triazoles linked to crown ethers and esters, Application In Synthesis of 63598-71-0, the publication is Journal of Heterocyclic Chemistry (2001), 38(6), 1387-1391, database is CAplus.
The tautomerism of pyridones and 1,2,4-triazoles related to two crown ethers and two crown esters derived from these heterocycles was studied theor. For the four macrocycles, Bradshaw identified a single tautomer by X-ray crystallog. To rationalize these findings, a series of calculations from simple models to crown derivatives have been carried out. The most interesting case concerns the observation, for the first time, of a 4H-1,2,4-triazole tautomer. To explain this result it was necessary to calculate the whole crown ester plus a caged water mol. was necessary.
Journal of Heterocyclic 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, Application In Synthesis of 63598-71-0.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics