Abstract
Pyridazine and its derivatives are used in the agriculture field as molluscicidal, anti-feedant, insecticidal, herbicidal, plant growth regulators, and other agrochemical uses. In this article, the synthesis, structure elucidation, and docking study of the novel pyridazine derivative, 6-Chloro-3-[(4-fluorophenoxy)methyl][1, 2, 4]triazolo[4,3-b]pyridazine (4) is reported. The 3D structure of the compound was confirmed by single crystal X-ray structural analysis. In the structure, C-H…F and C-H…N type intermolecular hydrogen bond interactions are observed. To analyze and understand these intermolecular hydrogen bonds, Hirshfeld surface analysis was carried out. Further, 2D fingerprint plots reveal the percentage of the interactions of each type of contact within the structure. The density functional theory calculations were performed to compare the computational and experimental results. The frontier molecular orbitals (HOMO-LUMO) and molecular electrostatic potential (MEP) map of compound (4) were analyzed. Molecular docking studies of compound (4) were carried out against the fungus Fusarium oxysporum.
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