Fused cyclic energetic compounds are a unique class of large conjugated structures containing two or more rings, and have been identified as promising competitors for traditional energetic materials. In the present work, we investigated 5-amino-6-oxo-4,6-dihydro-[1,2,5]oxadiazolo[3′,4′:5,6]pyrido[4,3-d][1,2,3]triazine 8-oxide (3) in detail as a fused amphoteric energetic molecule that can be protonated and deprotonated by acids and bases to obtain its cationic (11–13) and anionic (4–10) salts. All the new compounds were thoroughly characterized by infrared and multinuclear NMR (¹H and ¹³C) spectroscopy, and elemental analysis. The structural features of 3–6, 9, 10, 12, and 13 were investigated by single-crystal X-ray diffractions and different theoretical techniques (Hirshfeld surfaces analyses, and noncovalent interactions). The aromaticity of compound 3 was studied via localized orbital locator-π and iso-chemical shielding surfaces (ICSS). Their thermal decomposition temperatures were investigated by differential scanning calorimetry and thermogravimetry to be 310–344 °C (onset). In addition, impact and friction tests revealed that these compounds were insensitive. Densities, heats of formation and detonation properties were measured by a gas pycnometer, calculated using the Born-Haber energy cycle and EXPLO5 v6.05.04 program, respectively. The neutral compound 3 and all its non-metallic salts have better detonation properties than HNS and PYX and lower sensitivities. In particular, salt 11 (N + O: 61.74 %, T_d: 330 °C, ΔH_f: 1.68 kJ g⁻¹, D: 8.795 km s⁻¹, P: 36.0 GPa, IS: > 40 J, FS: > 360 N) is a potential candidate for heat-resistant explosives.

稠环含能化合物是一类独特的包含两个或更多环的大共轭结构，已被确定为传统含能材料的有前途的竞争者。在目前的工作中，我们研究了 5-amino-6-oxo-4,6-dihydro-[1,2,5]oxadiazolo[3',4':5,6]pyrido[4,3- d ][1 ,2,3]triazine 8-oxide ( 3 ) 详细描述为融合的两性高能分子，可以通过酸和碱进行质子化和去质子化以获得其阳离子 ( 11 – 13 ) 和阴离子 ( 4 – 10 ) 盐。所有新化合物均通过红外和多核 NMR（¹ H 和¹³C) 光谱学和元素分析。的结构特征3 - 6，9，10，12，和13是由单晶X射线衍射和不同的理论技术（Hirshfeld表面分析，和非共价相互作用）研究。通过定域轨道定位器-π和iso研究了化合物3的芳香性- 化学屏蔽表面 (ICSS)。通过差示扫描量热法和热重法研究它们的热分解温度为 310-344°C（起始）。此外，冲击和摩擦测试表明这些化合物不敏感。密度、形成热和爆轰特性由气体比重瓶测量，分别使用 Born-Haber 能量循环和 EXPLO5 v6.05.04 程序计算。中性化合物3及其所有非金属盐具有比 HNS 和 PYX 更好的爆轰性能和较低的敏感性。特别是盐11 (N + O: 61.74 %, T _d : 330 °C, Δ H _f : 1.68 kJ g ^-1 , D : 8.795 km s⁻¹ , P : 36.0 GPa, IS: > 40 J, FS: > 360 N) 是耐热炸药的潜在候选者。