3-benzyl-5-{[2-(ethylsulfanyl)-1,3-thiazol-4-yl]methyl}-1H-1,2,4-triazole

• ChemBase ID: 604393
• Molecular Formular: C15H16N4S2
• Molecular Mass: 316.44434
• Monoisotopic Mass: 316.08163853
• SMILES: n1c([nH]nc1Cc1ccccc1)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1scc(n1)Cc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C15H16N4S2/c1-2-20-15-16-12(10-21-15)9-14-17-13(18-19-14)8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,17,18,19)
• InChIKey: DQPHNVPGOMJYDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-{[2-(ethylsulfanyl)-1,3-thiazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-benzyl-5-{[2-(ethylsulfanyl)-1,3-thiazol-4-yl]methyl}-1H-1,2,4-triazole
• Synonyms: 3-benzyl-5-{[2-(ethylthio)-1,3-thiazol-4-yl]methyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.678659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5210724
• LogD (pH = 7.4): 4.499913
• Log P: 4.5215545
• Molar Refractivity: 89.2948 cm^3
• Polarizability: 33.495293 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.88
• LOG S: -4.81
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6