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

• ChemBase ID: 266558
• Molecular Formular: C12H10BrN3O2
• Molecular Mass: 308.1307
• Monoisotopic Mass: 306.99563858
• SMILES: c1(c(n(nn1)c1ccc(cc1)Br)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1C1CC1)c1ccc(cc1)Br
• InChI: InChI=1S/C12H10BrN3O2/c13-8-3-5-9(6-4-8)16-11(7-1-2-7)10(12(17)18)14-15-16/h3-7H,1-2H2,(H,17,18)
• InChIKey: CTDWYZSYLNDCNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10006662
• PubChem SID: 164322468
• PubChem CID: 24278051

CALCULATED PROPERTIES

• Acid pKa: 3.0350864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68293935
• LogD (pH = 7.4): -0.35660857
• Log P: 3.113705
• Molar Refractivity: 69.6268 cm^3
• Polarizability: 26.469954 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.296

Product Information

• Purity: 95%