4-ethyl-5-[2-(4-methylphenyl)quinolin-4-yl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 244772
• Molecular Formular: C20H18N4S
• Molecular Mass: 346.44872
• Monoisotopic Mass: 346.1252176
• SMILES: c1(n(c(nn1)S)CC)c1cc(nc2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: CCn1c(S)nnc1c1cc(nc2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C20H18N4S/c1-3-24-19(22-23-20(24)25)16-12-18(14-10-8-13(2)9-11-14)21-17-7-5-4-6-15(16)17/h4-12H,3H2,1-2H3,(H,23,25)
• InChIKey: DCJXKVOVXLZDTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-[2-(4-methylphenyl)quinolin-4-yl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-ethyl-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazole-3-thiol
• Synonyms: 4-ethyl-5-[2-(4-methylphenyl)quinolin-4-yl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03943275
• PubChem SID: 164300682
• PubChem CID: 2474291

CALCULATED PROPERTIES

• Acid pKa: 8.212007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9796004
• LogD (pH = 7.4): 4.9214106
• Log P: 4.9811873
• Molar Refractivity: 115.1857 cm^3
• Polarizability: 42.6888 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.959

Product Information

• Purity: 95%