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

• ChemBase ID: 231884
• Molecular Formular: C16H10F3N3O2
• Molecular Mass: 333.2647096
• Monoisotopic Mass: 333.07251124
• SMILES: c1(nc(n(n1)c1cc(C(F)(F)F)ccc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c(n1)c1ccccc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H10F3N3O2/c17-16(18,19)11-7-4-8-12(9-11)22-14(10-5-2-1-3-6-10)20-13(21-22)15(23)24/h1-9H,(H,23,24)
• InChIKey: CDDQIXKYTYICSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03987252
• PubChem SID: 164287794
• PubChem CID: 2393120

CALCULATED PROPERTIES

• Acid pKa: 2.7605774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8412608
• LogD (pH = 7.4): 0.97106636
• Log P: 4.5248866
• Molar Refractivity: 91.5862 cm^3
• Polarizability: 30.200401 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 5.129

Product Information

• Purity: 95%