4-nitro-2-(4H-1,2,4-triazol-4-yl)benzoic acid

• ChemBase ID: 28529
• Molecular Formular: C9H6N4O4
• Molecular Mass: 234.16834
• Monoisotopic Mass: 234.03890469
• SMILES: c1(c(C(=O)O)ccc([N+](=O)[O-])c1)n1cnnc1
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)n1cnnc1)C(=O)O
• InChI: InChI=1S/C9H6N4O4/c14-9(15)7-2-1-6(13(16)17)3-8(7)12-4-10-11-5-12/h1-5H,(H,14,15)
• InChIKey: SPYSHOYBTKCTJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2-(4H-1,2,4-triazol-4-yl)benzoic acid
• IUPAC Traditional name: 4-nitro-2-(1,2,4-triazol-4-yl)benzoic acid
• Synonyms: 4-Nitro-2-(4H-1,2,4-triazol-4-yl)benzoic acid

Database IDs

• MDL Number: MFCD09972037
• PubChem SID: 160991836
• PubChem CID: 28307716

CALCULATED PROPERTIES

• Acid pKa: 2.9999619
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1108997
• LogD (pH = 7.4): -4.202074
• Log P: -0.9302466
• Molar Refractivity: 68.8035 cm^3
• Polarizability: 20.888416 Å^3
• Polar Surface Area: 113.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false