2-(3-methyl-5-{[4-(methylsulfanyl)phenyl]methyl}-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase ID: 337968
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: n1c(n(nc1C)CCO)Cc1ccc(SC)cc1
• Canonical SMILES: OCCn1nc(nc1Cc1ccc(cc1)SC)C
• InChI: InChI=1S/C13H17N3OS/c1-10-14-13(16(15-10)7-8-17)9-11-3-5-12(18-2)6-4-11/h3-6,17H,7-9H2,1-2H3
• InChIKey: VUIFSGJHOXZCCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-5-{[4-(methylsulfanyl)phenyl]methyl}-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3-methyl-5-{[4-(methylsulfanyl)phenyl]methyl}-1,2,4-triazol-1-yl)ethanol
• Synonyms: 2-{3-methyl-5-[4-(methylthio)benzyl]-1H-1,2,4-triazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.38808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1645825
• LogD (pH = 7.4): 2.1649132
• Log P: 2.1649175
• Molar Refractivity: 86.9737 cm^3
• Polarizability: 28.474712 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.28
• LOG S: -2.21
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5