Tipping, Anthony E. published the artcileStructure, Basicity, and Thermodynamic Properties of 3,5-Bis(trifluoromethyl)-1,2,4-triazole with Regard to 1,2,4-Triazole: The Trifluoromethylation Effect, SDS of cas: 63598-71-0, the publication is Journal of Organic Chemistry (1994), 59(5), 1039-46, database is CAplus.
Thermodn. properties (enthalpies of sublimation, gas-phase basicity) of 3,5-bis(trifluoromethyl)-1,2,4-triazole have been measured. These properties are discussed in the larger framework of two other triazoles, the parent compound and 3(5)-(trifluoromethyl)-1,2,4-triazole, thanks to ab initio calculations at the MP2/6-31G*//6-31G* level of accuracy. The calculations provide (i) an excellent description of the vibrational frequencies of 1H-1,2,4-triazole; (ii) a geometry for this compound more consistent with the microwave results; (iii) a description of the trifluoromethyl group as a substituent in the azole series; (i.v.) an excellent accord with the exptl. proton affinity, and (v) an understanding of the interesting properties of the title compound
Journal of Organic 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 C5H5ClIN, SDS of cas: 63598-71-0.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics