5-(4-nitrophenyl)-4H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 803237
• Molecular Formular: C9H6N4O4
• Molecular Mass: 234.16834
• Monoisotopic Mass: 234.03890469
• SMILES: n1nc([nH]c1c1ccc(cc1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1nnc([nH]1)C(=O)O
• InChI: InChI=1S/C9H6N4O4/c14-9(15)8-10-7(11-12-8)5-1-3-6(4-2-5)13(16)17/h1-4H,(H,14,15)(H,10,11,12)
• InChIKey: OHYCHJFQJKRZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-nitrophenyl)-4H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 5-(4-nitrophenyl)-4H-1,2,4-triazole-3-carboxylic acid
• Synonyms: 5-(4-NITROPHENYL)-4H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.0998676
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4386469
• LogD (pH = 7.4): -2.1994257
• Log P: 0.89420635
• Molar Refractivity: 67.3845 cm^3
• Polarizability: 20.898962 Å^3
• Polar Surface Area: 122.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%