2-[5-(1-{[(4-chlorophenyl)methyl]sulfanyl}ethyl)-3-methyl-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 522732
• Molecular Formular: C14H18ClN3OS
• Molecular Mass: 311.83022
• Monoisotopic Mass: 311.08591089
• SMILES: c1(nc(nn1CCO)C)C(SCc1ccc(Cl)cc1)C
• Canonical SMILES: OCCn1nc(nc1C(SCc1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C14H18ClN3OS/c1-10(14-16-11(2)17-18(14)7-8-19)20-9-12-3-5-13(15)6-4-12/h3-6,10,19H,7-9H2,1-2H3
• InChIKey: BRRXJSZUINSNCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1-{[(4-chlorophenyl)methyl]sulfanyl}ethyl)-3-methyl-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(1-{[(4-chlorophenyl)methyl]sulfanyl}ethyl)-3-methyl-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-(5-{1-[(4-chlorobenzyl)thio]ethyl}-3-methyl-1H-1,2,4-triazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9526935
• LogD (pH = 7.4): 2.9527342
• Log P: 2.9527347
• Molar Refractivity: 95.9336 cm^3
• Polarizability: 32.297314 Å^3
• Polar Surface Area: 50.94 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: 2.45
• LOG S: -3.57
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 6