4-(3-methylbutyl)-5-(2-phenylquinolin-4-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 243790
• Molecular Formular: C22H22N4S
• Molecular Mass: 374.50188
• Monoisotopic Mass: 374.15651772
• SMILES: n1(c(nnc1S)c1cc(nc2c1cccc2)c1ccccc1)CCC(C)C
• Canonical SMILES: CC(CCn1c(S)nnc1c1cc(nc2c1cccc2)c1ccccc1)C
• InChI: InChI=1S/C22H22N4S/c1-15(2)12-13-26-21(24-25-22(26)27)18-14-20(16-8-4-3-5-9-16)23-19-11-7-6-10-17(18)19/h3-11,14-15H,12-13H2,1-2H3,(H,25,27)
• InChIKey: ZREGWIUUMFVZLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655251
• PubChem SID: 164299700
• PubChem CID: 4961734

CALCULATED PROPERTIES

• Acid pKa: 8.276877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.7205048
• LogD (pH = 7.4): 5.669879
• Log P: 5.721876
• Molar Refractivity: 123.8181 cm^3
• Polarizability: 46.46644 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.917

Product Information

• Purity: 95%