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

• ChemBase ID: 243519
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: n1n(ccn1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1nncc1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)7-2-1-3-8(6-7)12-5-4-10-11-12/h1-6H,(H,13,14)
• InChIKey: NDILQXVACSSLIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20486493
• PubChem SID: 164299429
• PubChem CID: 22224853

CALCULATED PROPERTIES

• Acid pKa: 3.932118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.239155
• LogD (pH = 7.4): -1.861024
• Log P: 1.3357714
• Molar Refractivity: 50.0329 cm^3
• Polarizability: 18.872192 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.772

Product Information

• Purity: 95%