In 2018,Computational & Theoretical Chemistry included an article by Rashid, Al Mamunur Md.; Cho, Soo Gyeong; Choi, Cheol Ho. Formula: C3H5N3. The article was titled 《Heat of formation prediction by G4MP2-SFM schemes: An application to various nitroazole derivatives》. The information in the text is summarized as follows:
Our G4MP2-SFM parameterization schemes have been applied to the various azole derivatives including imidazole, triazole, tetrazole, imidazolidine, [1,2,4]triazolo[4,3-a][1,3,5]triazine, tetrazine and pyrimidine, in order to establish a set of parameters for the reliable and fast heat of formation (ΔHof) predictions. It is shown that a parameterization on such complex systems is possible, yielding an overall mean absolute deviation (MAD) and root mean square deviation (RMSD) to be 3.5kcal/mol and 4.3kcal/mol, resp. compared to full G4MP2. During the development of the parameters, we have found that nonbonded interactions are very important to predict the ΔHof of high energy materials (HEMs). While both mol. weight and the number of NO2 substituents rarely affect the ΔHof magnitude, the geometric configurations and the number of heteroatoms in the azole ring significantly change it. In the experimental materials used by the author, we found 1H-Imidazol-2-amine(cas: 7720-39-0Formula: C3H5N3)
1H-Imidazol-2-amine(cas: 7720-39-0) belongs to anime. Acylation is one of the most important reactions of primary and secondary amines; a hydrogen atom is replaced by an acyl group (a group derived from an acid, such as RCOOH or RSO3H, by removal of ―OH, such as RC(=O)―, RS(O)2―, and so on). Reagents may be acid chlorides (RCOC1, RSO2C1), anhydrides ((RCO)2O), or even esters (RCOOR′); the products are amides of the corresponding acids.Formula: C3H5N3
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem