Crystal structure, Hirshfeld surface analysis, inter­action energy and DFT studies of 4-[(4-allyl-2-meth­oxy­phen­oxy)meth­yl]-1-(4-meth­oxy­phen­yl)-1H-1,2,3-triazole

In the title mol­ecule, 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 = meth­oxy­phen­yl) hydrogen bonds lead to the formation of (100) layers that are connected into a three-dimensional network by C—H⋯π(ring) inter­actions, together with π–π stacking inter­actions [centroid-to-centroid distance = 3.7318 (10) Å] 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%) inter­actions. 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 mol­ecular structure. The HOMO–LUMO behaviour was elucidated to determine the energy gap.