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Bis(5‐amino‐1,2,4‐triazol‐4‐ium‐3‐yl)methane dinitrate, BATZM·(NO3)2 or C5H10N82+·2NO3−, was synthesized and its crystal structure determined by single‐crystal X‐ray diffraction. It crystallizes in the space group Pbcn (orthorhombic) with Z = 4. BATZM·(NO3)2 is a V‐shaped molecule where hydrogen bonds form a two‐dimensional corrugated sheet with reasonable chemical geometry and no disorder. The specific molar heat capacity (Cp,m) of BATZM·(NO3)2 was determined using the continuous Cp mode of a microcalorimeter and theoretical calculations, and the Cp,m value is 366.14 J K−1 mol−1 at 298.15 K. The relative deviations between the theoretical and experimental values of Cp,m, HT – H298.15K and ST – S298.15K of BATZM·(NO3)2 are almost equivalent at each temperature. The detonation velocity (D) and detonation pressure (P) were estimated using the nitrogen equivalent equation according to the experimental density; BATZM·(NO3)2 has a higher detonation velocity (7927.47 ± 3.63 m s−1) and detonation pressure (27.50 ± 0.03 GPa) than 2,4,6‐trinitrotoluene (TNT). The above results for BATZM·(NO3)2 are compared with those of bis(5‐amino‐1,2,4‐triazol‐3‐yl)methane (BATZM) and bis(5‐amino‐1,2,4‐triazol‐4‐ium‐3‐yl)methane dihydrochloride (BATZM·Cl2), and the effect of nitrate formation is discussed. [ABSTRACT FROM AUTHOR]

Bis(4,5‐diamino‐1,2,4‐triazol‐3‐yl)methane monohydrate (BDATZM·H2O or C5H10N10·H2O) was synthesized and its crystal structure characterized by single‐crystal X‐ray diffraction; it belongs to the space group P (triclinic) with Z = 2. The structure of BDATZM·H2O can be described as a two‐dimensional ladder plane with extensive hydrogen bonding and no disorder. The thermal behaviour was studied under non‐isothermal conditions by differential scanning calorimetry (DSC) and thermogravimetric/differential thermogravimetric (TG/DTG) methods. The detonation velocity (D) and detonation pressure (P) of BDATZM were estimated using the nitrogen equivalent equation according to the experimental density. A comparison between BDATZM·H2O and bis(5‐amino‐1,2,4‐triazol‐3‐yl)methane (BATZM) was made to determine the effect of the amino group; the results suggest that the amino group increases the hydrophilicity, space utilization and energy, and decreases the thermal stability and symmetry of the resulting compound. [ABSTRACT FROM AUTHOR]

Bis(5‐amino‐1,2,4‐triazol‐3‐yl)methane (BATZM, C5H8N8) was synthesized and its crystal structure characterized by single‐crystal X‐ray diffraction; it belongs to the space group Fdd2 (orthorhombic) with Z = 8. The structure of BATZM can be described as a V‐shaped molecule with reasonable chemical geometry and no disorder. The specific molar heat capacity (Cp,m) of BATZM was determined using the continuous Cp mode of a microcalorimeter and theoretical calculations, and the Cp,m value is 211.19 J K−1 mol−1 at 298.15 K. The relative deviations between the theoretical and experimental values of Cp,m, HT – H298.15K and ST – S298.15K of BATZM are almost equivalent at each temperature. The detonation velocity (D) and detonation pressure (P) of BATZM were estimated using the nitrogen equivalent equation according to the experimental density; BATZM has a higher detonation velocity (7954.87 ± 3.29 m s−1) and detonation pressure (25.72 ± 0.03 GPa) than TNT. [ABSTRACT FROM AUTHOR]