4-cyclohexyl-5-({[3-(trifluoromethyl)phenyl]amino}methyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 241350
• Molecular Formular: C16H19F3N4S
• Molecular Mass: 356.4090696
• Monoisotopic Mass: 356.12825229
• SMILES: n1(c(nnc1CNc1cc(C(F)(F)F)ccc1)S)C1CCCCC1
• Canonical SMILES: Sc1nnc(n1C1CCCCC1)CNc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4S/c17-16(18,19)11-5-4-6-12(9-11)20-10-14-21-22-15(24)23(14)13-7-2-1-3-8-13/h4-6,9,13,20H,1-3,7-8,10H2,(H,22,24)
• InChIKey: FXZFKGDBRDZYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexyl-5-({[3-(trifluoromethyl)phenyl]amino}methyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-cyclohexyl-5-({[3-(trifluoromethyl)phenyl]amino}methyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-cyclohexyl-5-({[3-(trifluoromethyl)phenyl]amino}methyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD06364954
• PubChem SID: 164297260
• PubChem CID: 2565946

CALCULATED PROPERTIES

• Acid pKa: 7.4086647
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8375998
• LogD (pH = 7.4): 3.5619433
• Log P: 3.842994
• Molar Refractivity: 92.7301 cm^3
• Polarizability: 33.21739 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.134

Product Information

• Purity: 95%