N-Methylene-C-linked nitropyrazoles and 1,2,4-triazol-3-one: thermally stable energetic materials with reduced sensitivity

N NMR spectroscopy. The structure of compounds 3 and 8 was also confirmed through single-crystal X-ray diffraction studies. The majority of synthesized compounds showed good thermal stability as well as insensitivity toward external stimuli. Computational studies, including analyses such as Hirshfeld surface, non-covalent interaction, electrostatic potential surface, and HOMO-LUMO analysis, were conducted to examine the influence of substitution at the 4th position on the overall stability of compounds 3, 4, and 8.