4-(2,2,2-trifluoroethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 266237
• Molecular Formular: C4H4F3N3S
• Molecular Mass: 183.1548696
• Monoisotopic Mass: 183.0078028
• SMILES: n1(c(nnc1)S)CC(F)(F)F
• Canonical SMILES: Sc1nncn1CC(F)(F)F
• InChI: InChI=1S/C4H4F3N3S/c5-4(6,7)1-10-2-8-9-3(10)11/h2H,1H2,(H,9,11)
• InChIKey: UJZSLGPGKBTIJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2,2-trifluoroethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(2,2,2-trifluoroethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD11201338
• PubChem SID: 164322147
• PubChem CID: 29064794

CALCULATED PROPERTIES

• Acid pKa: 6.55188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.81497884
• LogD (pH = 7.4): 0.046648707
• Log P: 0.85055363
• Molar Refractivity: 37.0589 cm^3
• Polarizability: 12.636889 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 0.187

Product Information

• Purity: 95%