5-nitro-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 16859
• Molecular Formular: C3H2N4O4
• Molecular Mass: 158.07238
• Monoisotopic Mass: 158.00760456
• SMILES: c1(nc([nH]n1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1[nH]nc(n1)C(=O)O
• InChI: InChI=1S/C3H2N4O4/c8-2(9)1-4-3(6-5-1)7(10)11/h(H,8,9)(H,4,5,6)
• InChIKey: GCVZEDOKZHWNLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 5-nitro-1H-1,2,4-triazole-3-carboxylic acid
• Synonyms: 5-Nitro-1H-[1,2,4]triazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD00462950
• PubChem SID: 160980166
• PubChem CID: 3156601

CALCULATED PROPERTIES

• Acid pKa: 1.8124049
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5809426
• LogD (pH = 7.4): -4.5427556
• Log P: 0.55176854
• Molar Refractivity: 32.6346 cm^3
• Polarizability: 11.03379 Å^3
• Polar Surface Area: 124.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false