The binding mode of 5-((4-((4-chlorophenoxy)methyl)-5-iodo-1H-1,2,3-triazol-1-yl)methyl)-2-methylpyrimidin-4-amine (PA-1) was studied using a combination of X-ray crystallography, DFT calculation, and molecular docking approaches. The crystal structure of PA-1 primarily indicated the formation of intermolecular hydrogen bonding and halogen bonding between N-H center dot center dot center dot N and C-I center dot center dot center dot N. DFT calculation demonstrated that the geometric structure of PA-1 is in excellent agreement with the crystal structure. The frontier molecular orbital analysis...
