3-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]-5-{5-[(methylsulfanyl)methyl]furan-2-yl}-1H-1,2,4-triazole

• ChemBase ID: 701514
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: c1(n(nc(n1)CCOC)Cc1cc(ccc1)C)c1oc(cc1)CSC
• Canonical SMILES: COCCc1nn(c(n1)c1ccc(o1)CSC)Cc1cccc(c1)C
• InChI: InChI=1S/C19H23N3O2S/c1-14-5-4-6-15(11-14)12-22-19(20-18(21-22)9-10-23-2)17-8-7-16(24-17)13-25-3/h4-8,11H,9-10,12-13H2,1-3H3
• InChIKey: SZXYMEQTZSREKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]-5-{5-[(methylsulfanyl)methyl]furan-2-yl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]-5-{5-[(methylsulfanyl)methyl]furan-2-yl}-1,2,4-triazole
• Synonyms: 3-(2-methoxyethyl)-1-(3-methylbenzyl)-5-{5-[(methylthio)methyl]-2-furyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0314393
• LogD (pH = 7.4): 4.031442
• Log P: 4.031442
• Molar Refractivity: 124.586 cm^3
• Polarizability: 39.39932 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.21
• LOG S: -4.55
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 8