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

• ChemBase ID: 279857
• Molecular Formular: C15H10BrN3O2
• Molecular Mass: 344.1628
• Monoisotopic Mass: 342.99563858
• SMILES: n1(c(cnn1)c1ccc(cc1)Br)c1ccc(C(=O)O)cc1
• Canonical SMILES: Brc1ccc(cc1)c1cnnn1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H10BrN3O2/c16-12-5-1-10(2-6-12)14-9-17-18-19(14)13-7-3-11(4-8-13)15(20)21/h1-9H,(H,20,21)
• InChIKey: WQVNZNLTDMDGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444987
• PubChem SID: 164335767
• PubChem CID: 16228412

CALCULATED PROPERTIES

• Acid pKa: 4.540225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6679063
• LogD (pH = 7.4): 0.89555156
• Log P: 3.6717505
• Molar Refractivity: 82.6694 cm^3
• Polarizability: 32.506096 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.734

Product Information

• Purity: 95%