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

• ChemBase ID: 266502
• Molecular Formular: C10H5F4N3O2
• Molecular Mass: 275.1592128
• Monoisotopic Mass: 275.0317893
• SMILES: c1(c(nnn1c1ccc(cc1)F)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1nnn(c1C(F)(F)F)c1ccc(cc1)F
• InChI: InChI=1S/C10H5F4N3O2/c11-5-1-3-6(4-2-5)17-8(10(12,13)14)7(9(18)19)15-16-17/h1-4H,(H,18,19)
• InChIKey: MMTRPPUKOUWLAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209684
• PubChem SID: 164322412
• PubChem CID: 47002720

CALCULATED PROPERTIES

• Acid pKa: 2.8869312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09770467
• LogD (pH = 7.4): -0.82440215
• Log P: 2.6621733
• Molar Refractivity: 55.7285 cm^3
• Polarizability: 20.127316 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 2.081

Product Information

• Purity: 95%