Synthesis, crystal structure and Hirshfeld surface analysis of 5-cyclo-propyl-N-(2-hy-droxy-eth-yl)-1-(4-methyl-phen-yl)-1H-1,2,3-triazole-4-carboxamide.

ABSTRACT: The title compound, C₁₅H₁₈N₄O₂, was obtained via a two-step synthesis (Dimroth reaction and amidation) for anti-cancer activity screening and was selected from a 1H-1,2,3-triazole-4-carboxamide library. The cyclo-propyl ring is oriented almost perpendicular to the benzene ring [dihedral angle = 87.9 (1)°], while the dihedral angle between the mean plane of the cyclo-propyl ring and that of the triazole ring is 55.6 (1)°. In the crystal, the mol-ecules are linked by O-H⋯O and C-H⋯N inter-actions into infinite ribbons propagating in the [001] direction, which are inter-connected by weak C-H⋯O inter-actions into layers. The inter-molecular inter-actions were characterized via Hirshfeld surface analysis, which indicated that the largest fingerprint contact percentages are H⋯H (55.5%), N⋯H/H⋯N (15.4%), C⋯H/H⋯C (13.2%) and O⋯H/H⋯O (12.9%).

SUBMITTER: Pokhodylo NT 

PROVIDER: S-EPMC8491517 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature