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

• ChemBase ID: 244293
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: n1n(ccn1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1ccnn1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-6-5-10-11-12/h1-6H,(H,13,14)
• InChIKey: JTHKCLWGWCRWRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20483616
• PubChem SID: 164300203
• PubChem CID: 22628045

CALCULATED PROPERTIES

• Acid pKa: 4.5543694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34459934
• LogD (pH = 7.4): -1.4287758
• Log P: 1.3357714
• Molar Refractivity: 50.0329 cm^3
• Polarizability: 18.872433 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 1.772

Product Information

• Purity: 95%