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Abstract5-Amino-3-nitro-lH-1,2,4-triazole (ANTA) is a molecule with high stability. Aside from being an insensitive high explosive (IHE), it is also used as a synthon for other potential new IHEs. The crystal structure of ANTA was resolved by X-ray crystallography. However, when ANTA was recrystallized from 2-butanone, crystals with molecular packing characterized by extended planar sheets were obtained (ß-ANTA). The crystal density of ß-ANTA is 1.73 g/cm3, which is less dense than α-ANTA (p = 1.82g/cm3).The high-nitrogen molecule, 5,5'-dinitro-3,3'-azo-1,2,4-triazole (DNAT) was calculated to have a high density and a positive heat of formation (AHf). In an attempt to prepare DNAT, we have studied the oxidation of ANTA with different oxidizers. It was found that DNAT is the reaction product when the potassium salt of ANTA was oxidized with potassium permanganate. However, when ANTA was oxidized with ammonium persulfate in aqueous medium, one of the reaction products obtained was the azoxy moleclue of DNAT (DNAzT). We are unable to determine the crystal densities of either DNAT and DNAzT because the crystals obtained were solvated with the crystallization solvents.

NTO is an explosive of current interest. It has been evaluated as an insensitive component to replace RDX in the bomb fill, and as a major ingredient for the auto air bag system. The crystal structure of the β from of NTO has been determined by single-crystal X-ray methods. The unit cell is monoclinic, space group P21/c, with a = 9.326, b = 5.515, c = 9.107 Å, β = 100.77°. There are four molecules in the cell, density 1.878 g/cm3. Infinite extension of H-bonding in two-dimensional sheets occurs in the monoclinic form. Bond lengths and angles all have normal values.Efforts have been made to determine the crystal structure of α-NTO. However, a structure refined only to R = 17% was obtained, probably due to some kind of twinning about the crystal needle axis. The unit cell is triclinic, space group P1, with a = 5.12, b = 10.30, c = 17.9 Å, α = 106.7°, β= 97.7°, γ = 90.2°. There are eight molecules in the cell, density 1.92 g/cm3. Ribbons of NTO molecules formed by a relatively strong network of hydrogen bonds are observed. It was found that α-NTO is the stable, dominating form. A variety of techniques have been chosen to identify the two polymorphs.

Seven amine salts of 3‐nitro‐1,2,4‐triazol‐5‐one(NTO) have been prepared from inexpensive raw materials. The ammonium, ethylenediamine. hydrazine, and guanidinium homolog salts of NTO were synthesized; their methods of preparation are described. Results from initial characterization and small‐scale sensitivity tests indicate that these compounds are thermally stable and moderately insensitive to impact. The heats of formation of these compounds were determined and their performances as gun‐propellant ingredients were calculated based on these data. 13C‐NMR spectra are also reported.