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

• ChemBase ID: 266303
• Molecular Formular: C10H6F3N3O2
• Molecular Mass: 257.1687496
• Monoisotopic Mass: 257.04121111
• SMILES: c1(c(nnn1c1ccccc1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1nnn(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C10H6F3N3O2/c11-10(12,13)8-7(9(17)18)14-15-16(8)6-4-2-1-3-5-6/h1-5H,(H,17,18)
• InChIKey: IAMLWIIYRLEEKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209644
• PubChem SID: 164322213
• PubChem CID: 47002661

CALCULATED PROPERTIES

• Acid pKa: 2.8869317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.04499705
• LogD (pH = 7.4): -0.9671041
• Log P: 2.5194714
• Molar Refractivity: 55.5121 cm^3
• Polarizability: 20.220457 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.936

Product Information

• Purity: 95%