Employing 4‐Amino‐3,5‐bis(aminomethyl)‐1,2,4‐triazole for the Development of Thermally Stable Energetic Salts With Reduced Sensitivity

Achieving an optimal balance between energy and stability remains a fundamental challenge in high‐energy‐density materials (HEDMs). Additionally, from a practical perspective, it is highly desirable to develop energetic materials via fewer and more efficient synthetic steps to facilitate broader applicability. In this context, the energetic salt formation strategy offers advantages over the corresponding neutral analogues by enabling comparable energetic properties through simpler synthetic routes. Herein, a dicationic precursor, 4‐amino‐3,5‐bis(aminomethyl)‐1,2,4‐triazole ( 1 ), was synthesized in a single step from readily available starting materials. Subsequent reaction with energetic acids afforded a series of high‐performing and physically stable energetic salts ( 3 – 7 ). These salts exhibit enhanced stability relative to analogous salts derived from previously reported 1,2,4‐triazole‐based cations. All compounds were thoroughly characterized by IR, NMR spectroscopy, and elemental analysis. Compounds 6 and 7 were confirmed through 15 N NMR spectroscopy, while salts 5 and 6 were elucidated through single‐crystal X‐ray diffraction analysis. Additionally, Hirshfeld surface analysis and 2D fingerprint plots were employed to establish structure–property relationships.