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

• ChemBase ID: 261950
• Molecular Formular: C10H8BrN3O2
• Molecular Mass: 282.09342
• Monoisotopic Mass: 280.97998851
• SMILES: c1(nnn(c1C)c1cc(Br)ccc1)C(=O)O
• Canonical SMILES: Brc1cccc(c1)n1nnc(c1C)C(=O)O
• InChI: InChI=1S/C10H8BrN3O2/c1-6-9(10(15)16)12-13-14(6)8-4-2-3-7(11)5-8/h2-5H,1H3,(H,15,16)
• InChIKey: YPDIRBVTVPXYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02168481
• PubChem SID: 164317860
• PubChem CID: 838348

CALCULATED PROPERTIES

• Acid pKa: 2.8477094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09025944
• LogD (pH = 7.4): -0.80022925
• Log P: 2.6899357
• Molar Refractivity: 62.4334 cm^3
• Polarizability: 23.547703 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.652

Product Information

• Purity: 95%