4-[5-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]benzoic acid

• ChemBase ID: 254966
• Molecular Formular: C16H13N3O2
• Molecular Mass: 279.29332
• Monoisotopic Mass: 279.10077667
• SMILES: n1(c(cnn1)c1ccc(cc1)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: Cc1ccc(cc1)c1cnnn1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H13N3O2/c1-11-2-4-12(5-3-11)15-10-17-18-19(15)14-8-6-13(7-9-14)16(20)21/h2-10H,1H3,(H,20,21)
• InChIKey: FZELXMVKZXAOKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444751
• PubChem SID: 164310876
• PubChem CID: 16228189

CALCULATED PROPERTIES

• Acid pKa: 4.540281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.412624
• LogD (pH = 7.4): 0.6402652
• Log P: 3.4164193
• Molar Refractivity: 80.0878 cm^3
• Polarizability: 31.571598 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 4.369

Product Information

• Purity: 95%