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

• ChemBase ID: 272499
• Molecular Formular: C10H7ClFN3O2
• Molecular Mass: 255.6328832
• Monoisotopic Mass: 255.02108238
• SMILES: c1(nnn(c1C)c1cc(c(cc1)F)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1C)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C10H7ClFN3O2/c1-5-9(10(16)17)13-14-15(5)6-2-3-8(12)7(11)4-6/h2-4H,1H3,(H,16,17)
• InChIKey: NYUSHQHVBYUPLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11180786
• PubChem SID: 164328409
• PubChem CID: 43142070

CALCULATED PROPERTIES

• Acid pKa: 2.847708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.068252236
• LogD (pH = 7.4): -0.8222354
• Log P: 2.6679296
• Molar Refractivity: 59.8318 cm^3
• Polarizability: 22.371862 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.652

Product Information

• Purity: 95%