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In this present work, a new compound 1- ({2,4,methyl]phenyl}methyl)-2H-pyridin-2-one hydrate (M3P) has been synthesized and characterized by IR, 1 H, and 13 C NMR and single-crystal X-ray diffraction analysis. The molecular geometry, frontier molecular orbital energies, and thermodynamic properties of the title molecule were explored using density functional theory (DFT) calculation via B3LYP method with 631 ++G (d,p) basis set. The compound (M3P) crystallizes in the space group of P-1 with unit cell parameter a = 9.8224(12) Å, b = 11.6383(14) Å, c = 11.8865 (14) Å, α = 64.6410(10) , β = 81.156(2) , γ = 69.5910(10) , V = 1150.8(2) Å3,and Z = 2. Furthermore, Hirshfeld surface analysis was performed to observe better intermolecular interactions in the crystal packing. The nature of the interaction of M3P with DNA and BSA protein was studied using molecular docking analysis. DNA binding studies were also done using UV spectrophotometric method. The compound moderately binds with CT-DNA which is comparable with the docking results. in vitro anti-microbial activities against some bacterial and fungal strains were investigated. M3P shows good response against bacteria Pseudomonas aeruginosa and Klebsiella pneumonia and fungi Candida albicans and Aspergillus niger.

The complete molecule of the title compound, C24H24N6O2, is generated by a crystallographic inversion centre. The benzotriazole rings form dihedral angles of 2.10 (7)° with the central aromatic ring. The crystal packing is consolidated by π–π inter­actions, with centroid–centroid distances of 3.6234 (10) Å, together with weak C—H⋯π inter­actions.