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

• ChemBase ID: 501814
• Molecular Formular: C14H19N3O2S
• Molecular Mass: 293.38456
• Monoisotopic Mass: 293.11979786
• SMILES: c1(nc(n(n1)CCO)CCSC)C(c1ccccc1)O
• Canonical SMILES: OCCn1nc(nc1CCSC)C(c1ccccc1)O
• InChI: InChI=1S/C14H19N3O2S/c1-20-10-7-12-15-14(16-17(12)8-9-18)13(19)11-5-3-2-4-6-11/h2-6,13,18-19H,7-10H2,1H3
• InChIKey: QSYFAOQQSMQZQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.397218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7712346
• LogD (pH = 7.4): 1.7712772
• Log P: 1.7712822
• Molar Refractivity: 92.6342 cm^3
• Polarizability: 31.037197 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -2.23
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 7