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

• ChemBase ID: 245678
• Molecular Formular: C9H6N4O4
• Molecular Mass: 234.16834
• Monoisotopic Mass: 234.03890469
• SMILES: c1([N+](=O)[O-])c(n2ncnc2)ccc(c1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1n1cncn1)C(=O)O
• InChI: InChI=1S/C9H6N4O4/c14-9(15)6-1-2-7(8(3-6)13(16)17)12-5-10-4-11-12/h1-5H,(H,14,15)
• InChIKey: ZVCHVNGMLDMGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-nitro-4-(1,2,4-triazol-1-yl)benzoic acid
• Synonyms: 3-nitro-4-(1H-1,2,4-triazol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD00141985
• PubChem SID: 164301588
• PubChem CID: 2060096

CALCULATED PROPERTIES

• Acid pKa: 4.202297
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.34855452
• LogD (pH = 7.4): -2.06326
• Log P: 0.9701118
• Molar Refractivity: 58.1747 cm^3
• Polarizability: 20.880983 Å^3
• Polar Surface Area: 113.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 1.258

Product Information

• Purity: 95%