1-(3-nitrophenyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 272736
• Molecular Formular: C9H6N4O4
• Molecular Mass: 234.16834
• Monoisotopic Mass: 234.03890469
• SMILES: c1(nnn(c1)c1cc([N+](=O)[O-])ccc1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)n1nnc(c1)C(=O)O
• InChI: InChI=1S/C9H6N4O4/c14-9(15)8-5-12(11-10-8)6-2-1-3-7(4-6)13(16)17/h1-5H,(H,14,15)
• InChIKey: YHUTUVUHTBFLBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(3-nitrophenyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(3-nitrophenyl)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD10696381
• PubChem SID: 164328646
• PubChem CID: 43381121

CALCULATED PROPERTIES

• Acid pKa: 3.0164251
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.78608596
• LogD (pH = 7.4): -1.8110182
• Log P: 1.661606
• Molar Refractivity: 55.9814 cm^3
• Polarizability: 20.887436 Å^3
• Polar Surface Area: 111.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.765

Product Information

• Purity: 95%; 98%