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

• ChemBase ID: 266706
• Molecular Formular: C12H10FN3O2
• Molecular Mass: 247.2251032
• Monoisotopic Mass: 247.0757048
• SMILES: c1(c(n(nn1)c1cc(F)ccc1)C1CC1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)n1nnc(c1C1CC1)C(=O)O
• InChI: InChI=1S/C12H10FN3O2/c13-8-2-1-3-9(6-8)16-11(7-4-5-7)10(12(17)18)14-15-16/h1-3,6-7H,4-5H2,(H,17,18)
• InChIKey: QHVFONDASFXSMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11540123
• PubChem SID: 164322616
• PubChem CID: 43325189

CALCULATED PROPERTIES

• Acid pKa: 3.0350778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.056881193
• LogD (pH = 7.4): -0.9826603
• Log P: 2.4876542
• Molar Refractivity: 62.2204 cm^3
• Polarizability: 23.327505 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.576

Product Information

• Purity: 95%