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

• ChemBase ID: 233223
• Molecular Formular: C21H18N4S
• Molecular Mass: 358.45942
• Monoisotopic Mass: 358.1252176
• SMILES: c1(n(c(nn1)S)CC=C)c1cc(nc2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: C=CCn1c(S)nnc1c1cc(nc2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C21H18N4S/c1-3-12-25-20(23-24-21(25)26)17-13-19(15-10-8-14(2)9-11-15)22-18-7-5-4-6-16(17)18/h3-11,13H,1,12H2,2H3,(H,24,26)
• InChIKey: ZXOWZIPIVCJZBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03468583
• PubChem SID: 164289133
• PubChem CID: 998960

CALCULATED PROPERTIES

• Acid pKa: 8.214032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.354064
• LogD (pH = 7.4): 5.296111
• Log P: 5.355629
• Molar Refractivity: 119.5998 cm^3
• Polarizability: 44.393112 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.204

Product Information

• Purity: 95%