1-(4-bromo-2-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 273062
• Molecular Formular: C10H7BrClN3O2
• Molecular Mass: 316.53848
• Monoisotopic Mass: 314.94101616
• SMILES: n1(nnc(c1C)C(=O)O)c1c(cc(cc1)Br)Cl
• Canonical SMILES: Brc1ccc(c(c1)Cl)n1nnc(c1C)C(=O)O
• InChI: InChI=1S/C10H7BrClN3O2/c1-5-9(10(16)17)13-14-15(5)8-3-2-6(11)4-7(8)12/h2-4H,1H3,(H,16,17)
• InChIKey: DAOWDERIBMSXDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-2-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-bromo-2-chlorophenyl)-5-methyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(4-bromo-2-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11644681
• PubChem SID: 164328972
• PubChem CID: 43347408

CALCULATED PROPERTIES

• Acid pKa: 2.8475552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6941783
• LogD (pH = 7.4): -0.19619696
• Log P: 3.2939804
• Molar Refractivity: 67.2382 cm^3
• Polarizability: 25.540815 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 3.372

Product Information

• Purity: 95%