1-[1-(3-fluorophenyl)ethyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 18939
• Molecular Formular: C11H10FN3O2
• Molecular Mass: 235.2144032
• Monoisotopic Mass: 235.0757048
• SMILES: c1(nnn(c1)C(c1cc(F)ccc1)C)C(=O)O
• Canonical SMILES: Fc1cccc(c1)C(n1nnc(c1)C(=O)O)C
• InChI: InChI=1S/C11H10FN3O2/c1-7(8-3-2-4-9(12)5-8)15-6-10(11(16)17)13-14-15/h2-7H,1H3,(H,16,17)
• InChIKey: MHCOWGCNANJGQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-fluorophenyl)ethyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-[1-(3-fluorophenyl)ethyl]-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-[1-(3-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD08445763
• PubChem SID: 160982246
• PubChem CID: 45075193

CALCULATED PROPERTIES

• Acid pKa: 3.0234878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09388536
• LogD (pH = 7.4): -1.1243472
• Log P: 2.3474133
• Molar Refractivity: 69.4504 cm^3
• Polarizability: 21.579899 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false