Synthesis, Characterization, Crystal Structure, and Thermal Behavior of New Triazolium Salt Along with Docking Studies

A new triazolic compound 4,5-diamino-3-methyl-4H-1,2,4-triazol-1-ium nitrate (DAMT·HNO3) is synthesized and characterized by elemental analysis, FTIR, 1H NMR spectroscopy, and single crystal X-ray diffraction along with thermal analyses (TGA/DSC). The X-ray analysis of the compound reveals triazolium nitrate salt with a new tautomeric form. Among different N-H…X bonds (X = C, N, O), the N-H…O ones form R22 (4), R24 (8), R44 (18), R42 (14), and R12 (4) hydrogen bond motifs. The crystal network of DAMT·HNO3 is also stabilized by π-π stacking interactions between triazole rings. Thermal studies reveal that this compound has a good thermal stability and can release a considerable amount of heat at the first decomposition step. Further, the thermal properties of this compound are compared with its chloride salt analogue DAMT·HCl. The thermodynamic stability of DAMT·HNO3 is studied by DFT calculations and compared with those of DAMT·HCl and DAMT. The ability of these compounds to interact with a DNA molecule is investigated by docking studies.