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

• ChemBase ID: 245217
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1nc[nH]c1Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)Cc1nnc[nH]1
• InChI: InChI=1S/C10H9N3O2/c14-10(15)8-3-1-7(2-4-8)5-9-11-6-12-13-9/h1-4,6H,5H2,(H,14,15)(H,11,12,13)
• InChIKey: CJPLKYWVQYAMEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22741313
• PubChem SID: 164301127
• PubChem CID: 71757669

CALCULATED PROPERTIES

• Acid pKa: 4.1257195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9008209
• LogD (pH = 7.4): -2.5869083
• Log P: 0.27377605
• Molar Refractivity: 55.6478 cm^3
• Polarizability: 19.982458 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 0.914

Product Information

• Purity: 95%