2-(5-amino-1H-1,2,4-triazol-3-yl)benzoic acid

• ChemBase ID: 60279
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: n1c(n[nH]c1N)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1n[nH]c(n1)N
• InChI: InChI=1S/C9H8N4O2/c10-9-11-7(12-13-9)5-3-1-2-4-6(5)8(14)15/h1-4H,(H,14,15)(H3,10,11,12,13)
• InChIKey: GSWHDMVMXOOKEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-1,2,4-triazol-3-yl)benzoic acid
• IUPAC Traditional name: 2-(5-amino-1H-1,2,4-triazol-3-yl)benzoic acid
• Synonyms: 2-(5-Amino-1H-1,2,4-triazol-3-yl)benzoic acid

Database IDs

• MDL Number: MFCD14630860
• PubChem SID: 162026020
• PubChem CID: 51138337

CALCULATED PROPERTIES

• Acid pKa: 2.6640005
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.91553205
• LogD (pH = 7.4): -2.040467
• Log P: 0.22094049
• Molar Refractivity: 65.7605 cm^3
• Polarizability: 20.030252 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false