Abstract
In the title mol-ecule, C13H16N4O3, the mean planes of the phenyl and triazole rings are nearly perpendicular to one another as a result of the intra-molecular C-H⋯O and C-H⋯π(ring) inter-actions. In the crystal, layers parallel to (101) are generated by O-H⋯N, N-H⋯O and N-H⋯N hydrogen bonds. The layers are connected by inversion-related pairs of C-H⋯O hydrogen bonds. The experimental mol-ecular structure is close to the gas-phase geometry-optimized structure calculated by DFT methods. Hirshfeld surface analysis indicates that the most important inter-action involving hydrogen in the title compound is the H⋯H contact. The contribution of the H⋯O, H⋯N, and H⋯H contacts are 13.6, 16.1, and 54.6%, respectively.
Highlights
Abdelkader Ben Ali,a Youness El Bakri,b* Chin-Hung Lai,c,d Jihad Sebhaoui,b Lhoussaine El Ghayati,b El Mokhtar Essassib and Joel T
The layers are connected by inversion-related pairs of C—HÁ Á ÁO hydrogen bonds
The triazole ring system has attracted considerable interest among synthetic organic chemists and those dealing with medicinal compounds because of its versatile potential to interact with biological systems (Martins et al, 2015)
Summary
The triazole ring system has attracted considerable interest among synthetic organic chemists and those dealing with medicinal compounds because of its versatile potential to interact with biological systems (Martins et al, 2015). Further structural modifications of this ring system are expected to result in potential candidates for antifungal agents. These modifications use different functionalities such as aliphatic chains, aromatic rings, heterocyclic ring systems etc. Symmetry codes: (i) Àx þ 32; y À 12; Àz þ 12; (ii) Àx þ 32; y þ 12; Àz þ 12; (iii) Àx þ 2; Ày þ 1; Àz; (iv) Àx þ 2; Ày þ 1; Àz þ 1
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