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

• ChemBase ID: 253459
• Molecular Formular: C14H8F3N3O2S
• Molecular Mass: 339.2924296
• Monoisotopic Mass: 339.02893217
• SMILES: n1c(nn(c1c1sccc1)c1cc(C(F)(F)F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c(n1)c1cccs1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8F3N3O2S/c15-14(16,17)8-3-1-4-9(7-8)20-12(10-5-2-6-23-10)18-11(19-20)13(21)22/h1-7H,(H,21,22)
• InChIKey: XDUALWDFCVYFFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040522
• PubChem SID: 164309369
• PubChem CID: 16227834

CALCULATED PROPERTIES

• Acid pKa: 2.7565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4778059
• LogD (pH = 7.4): 0.61040884
• Log P: 4.1645174
• Molar Refractivity: 88.4761 cm^3
• Polarizability: 29.016901 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.012

Product Information

• Purity: 95%