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

• ChemBase ID: 233525
• Molecular Formular: C18H15N5S
• Molecular Mass: 333.4102
• Monoisotopic Mass: 333.10481651
• SMILES: c1(n(c(nn1)S)N)c1cc(nc2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)c1nnc(n1N)S
• InChI: InChI=1S/C18H15N5S/c1-11-6-8-12(9-7-11)16-10-14(17-21-22-18(24)23(17)19)13-4-2-3-5-15(13)20-16/h2-10H,19H2,1H3,(H,22,24)
• InChIKey: GDSHJMXVBXCNBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06334544
• PubChem SID: 164289435
• PubChem CID: 2452107

CALCULATED PROPERTIES

• Acid pKa: 8.0715475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4335136
• LogD (pH = 7.4): 3.3546782
• Log P: 3.4351044
• Molar Refractivity: 111.4352 cm^3
• Polarizability: 40.17741 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.399

Product Information

• Purity: 95%