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

• ChemBase ID: 265276
• Molecular Formular: C9H7F3N4S
• Molecular Mass: 260.2388896
• Monoisotopic Mass: 260.0343519
• SMILES: n1(c(nnc1S)c1ccncc1)CC(F)(F)F
• Canonical SMILES: FC(Cn1c(S)nnc1c1ccncc1)(F)F
• InChI: InChI=1S/C9H7F3N4S/c10-9(11,12)5-16-7(14-15-8(16)17)6-1-3-13-4-2-6/h1-4H,5H2,(H,15,17)
• InChIKey: KEYYGMGXSWMEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-4-yl)-4-(2,2,2-trifluoroethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(pyridin-4-yl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(pyridin-4-yl)-4-(2,2,2-trifluoroethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD11207291
• PubChem SID: 164321186
• PubChem CID: 43154545

CALCULATED PROPERTIES

• Acid pKa: 7.0086837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.63624
• LogD (pH = 7.4): 1.1563375
• Log P: 1.6576514
• Molar Refractivity: 70.0036 cm^3
• Polarizability: 21.681658 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 0.892

Product Information

• Purity: 95%