3-Nitro-1,2,4-triazole

The 3-Nitro-1,2,4-triazole with CAS registry number of 24807-55-4 is also known as 1H-1,2,4-Triazole, 3-nitro-. The IUPAC name is 5-Nitro-1H-1,2,4-triazole. It belongs to product categories of Nitro; Fine Chemical & Intermediates; Nucleotides and Nucleosides; Biochemistry; Condensation & Active Esterification; Condensing Agents (DNA / RNA Synthesis); Nucleosides, Nucleotides & Related Reagents; Protecting Agents, Phosphorylating Agents & Condensing Agents; Synthetic Organic Chemistry; Bases & Related Reagents; Nucleotides; Building Blocks; Heterocyclic Building Blocks; Triazoles. Its EINECS registry number is 246-468-1. In addition, the formula is C₂H₂N₄O₂ and the molecular weight is 114.06. This chemical is a white or light yellow powder and should be stored at the temperature of 0-6 °C away from oxidizing agents.

Physical properties about 3-Nitro-1,2,4-triazole are: (1)ACD/LogP: -0.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.7; (4)ACD/LogD (pH 7.4): -1.94; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.55; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.627; (13)Molar Refractivity: 23.41 cm³; (14)Molar Volume: 66 cm³; (15)Surface Tension: 103.5 dyne/cm; (16)Density: 1.727 g/cm³; (17)Flash Point: 201.4 °C; (18)Enthalpy of Vaporization: 66.15 kJ/mol; (19)Boiling Point: 409.4 °C at 760 mmHg; (20)Vapour Pressure: 6.54E-07 mmHg at 25 °C.

Preparation of 3-Nitro-1,2,4-triazole: it is prepared by reaction of 1H-[1,2,4]triazol-3-ylamine. The reaction needs reagents conc HNO₃, NaNO₂ and solvent H₂O at the temperature of -2~10 °C for 3 hours under stirring. The yield is about 70%.

Uses of 3-Nitro-1,2,4-triazole: it is used to produce (3-nitro-[1,2,4]triazol-1-yl)-methanol by reaction with formaldehyde. The reaction occurs with solvent H₂O for 5 hours. The yield is about 81%.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. What's more, it is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing. Avoid contact with skin and eyes. Avoid contact with skin and eyes and do not breathe dust. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=NNC(=N1)[N+](=O)[O-]
2. InChI: InChI=1S/C2H2N4O2/c7-6(8)2-3-1-4-5-2/h1H,(H,3,4,5)
3. InChIKey: KUEFXPHXHHANKS-UHFFFAOYSA-N