Crystal structure, Hirshfeld surface analysis, inter-action energy and DFT studies of 4-[(4-allyl-2-meth-oxy-phen-oxy)meth-yl]-1-(4-meth-oxy-phen-yl)-1H-1,2,3-triazole.

In the title mol-ecule, C(20)H(21)N(3)O(3), the allyl substituent is rotated out of the plane of its attached phenyl ring [torsion angle 100.66†(15)°]. In the crystal, C-H(Mthphn)⋯O(Mthphn) (Mthphn = meth-oxy-phen-yl) hydrogen bonds lead to the formation of (100) layers that are connected into a three-dimensional network by C-H⋯π(ring) inter-actions, together with π-π stacking inter-actions [centroid-to-centroid distance = 3.7318†(10)†à ] between parallel phenyl rings. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (48.7%) and H⋯C/C⋯H (23.3%) inter-actions. Computational chemistry reveals that the C-H(Mthphn)⋯O(Mthphn) hydrogen bond energy is 47.1†kJ†mol(-1). The theoretical structure, optimized by density functional theory (DFT) at the B3LYP/ 6-311†G(d,p) level, is compared with the experimentally determined mol-ecular structure. The HOMO-LUMO behaviour was elucidated to determine the energy gap.