A series of derivatives of the nitropyrazole-triazole backbone were designed through units' screening of 219 N-heterocycle compounds and were synthesized. Among them, the thermal stability of DNPAT (Tdec = 314 °C) is close to that of traditional heat-resistant explosive HNS (318 °C) while the detonation performance and sensitivity (D = 8889 m s-1; IS = 18 J) are better than those of HNS (D = 7612 m s-1; IS = 5 J) and traditional high-energy explosive RDX (D = 8795 m s-1; IS = 7.4 J), which is rarely reported in heat-resistant explosives. Moreover, compounds 4 and 6 show excellent performances (IS > 15 J, D > 9090 m s-1, P > 37.0 GPa), illustrating that compounds 4 and 6 may be used as secondary explosives. All these results enrich prospects for the development of energetic materials.