Caruso, Loredana published the artcile“Classical” and “magnetic” aromaticities as new descriptors for heteroaromatics in OSAR. Part 3 [1]. Principal properties for heteroaromatics, Computed Properties of 63598-71-0, the publication is Quantitative Structure-Activity Relationships (1993), 12(2), 146-51, database is CAplus.
A set of 24 monocyclic and benzo-fused heteroaromatics were multivariately characterized by five exptl. aromaticity descriptors: one geometric, two energetic and two magnetic aromaticity scales. Two principal properties (PP), designated as “classical” and “magnetic” resp., were calculated from the 5 × 24 data set, by a two principal components (PC) model explaining 79.5% of variance. The first PP was shown to be related to I’x aromaticity scale, available for a wider set of heteroaromatics The above PPs, together with other descriptors accounting for the position of attachment of the ring, may be used in developing strategies for selecting heteroaromatic moieties in exptl. design aimed at the optimization of structures for pharmaceutical or toxicol. testing.
Quantitative Structure-Activity Relationships 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, Computed Properties of 63598-71-0.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics