《Synthesis, crystal structure and Hirshfeld surface analysis of N-(4-chlorophenyl)-5-cyclopropyl-1-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide》 was published in Acta Crystallographica, Section E: Crystallographic Communications in 2020. These research results belong to Pokhodylo, Nazariy; Slyvka, Yurii; Pavlyuk, Volodymyr. Computed Properties of C7H6N4O The article mentions the following:
The title compound, C19H17ClN4O2, was obtained via a two-step synthesis involving the enol-mediated click Dimroth reaction of 4-azidoanisole with Me 3-cyclopropyl-3-oxopropanoate leading to the 5-cyclopropyl-1-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxylic acid and subsequent acid amidation with 4-chloroaniline by 1,1′-carbonyldiimidazole (CDI). It crystallizes in space group P21/n, with one mol. in the asym. unit. In the extended structure, two mols. arranged in a near coplanar fashion relative to the triazole ring planes are interconnected by N-H···N and C-H···N hydrogen bonds into a homodimer. The formation of dimers is a consequence of the above interaction and the edge-to-face stacking of aromatic rings, which are turned by 58.0 (3)° relative to each other. The dimers are linked by C-H···O interactions into ribbons. DFT calculations demonstrate that the frontier MOs are well separated in energy and the HOMO is largely localized on the 4-chlorophenyl amide motif while the LUMO is associated with aryltriazole grouping. A Hirshfeld surface anal. was performed to further analyze the intermol. interactions. After reading the article, we found that the author used Di(1H-imidazol-1-yl)methanone(cas: 530-62-1Computed Properties of C7H6N4O)
Di(1H-imidazol-1-yl)methanone(cas: 530-62-1) is a peptide coupling reagent,it is used in the synthesis of peptides. Reacts readily with carboxylic acids to form acyl imidazoles; subsequent reaction with amines to form amides goes smoothly.Computed Properties of C7H6N4O
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem