4,5-dicyano-1,2,3-triazole—a promising precursor for a new family of energetic compounds and its nitrogen-rich derivatives: Synthesis and crystal structures

The nitrogen-rich compounds and intermediates with structure of monocyclic, bicyclic, and fused rings based on 1,2,3-triazole were synthesized and prepared by using a promising precursor named 4,5-dicyano-1,2,3-triazole, which was obtained by the cyclization reaction of diaminomale-onitrile. Their structure and configurational integrity were assessed by Fourier transform-infrared spectroscopy (FT-IR), mass spectrometry (MS), and elemental analysis (EA). Additionally, fourteen compounds were further confirmed by X-ray single crystal diffraction. Meanwhile, the physical properties of four selected compounds (3·H₂ O, 6·H₂ O, 10·H₂ O, and 16) including thermal stability, detonation parameters, and sensitivity were also estimated. All these compounds could be consid-ered to construct more abundant 1,2,3-triazole-based neutral energetic molecules, salts, and complex compounds, which need to continue study in the future in the field of energetic materials.