Crystal structure and Hirshfeld surface analysis of 5-methyl-1,2,4-triazolo[1,5-]pyrimidine.

Acta Crystallogr E Crystallogr Commun

Laboratoire de Chimie Organique Hétérocyclique URAC 21, Pôle de Compétence Pharmacochimie, Av. Ibn Battouta, BP 1014, Faculté des Sciences, Université Mohammed V, Rabat, Morocco.

Published: December 2018

The nine-membered ring system of the title compound, CHN, is essentially planar. In the crystal, mol-ecules are linked C-H⋯N and C-H⋯N (Trz = triazole and Pyrm = pyrimidine) hydrogen bonds together with weaker C-H⋯N hydrogen bonds to form layers parallel to (02). The layers are further connected by π-π-stacking inter-actions between the nine-membered ring system [centroid-centroid = 3.7910 (8) Å], forming oblique stacks along the -axis direction. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯N/N⋯H (40.1%), H⋯H (35.3%), H⋯C/C⋯H (9.5%), N⋯C/C⋯N (9.0%), N⋯N (3.1%) and C⋯C (3.0%) inter-actions and that hydrogen-bonding and van der Waals inter-actions are the dominant inter-actions in the crystal packing. No significant C-H⋯π inter-actions are observed.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6281126PMC
http://dx.doi.org/10.1107/S2056989018016225DOI Listing

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