2-[3-(2-methoxyethyl)-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl]-6-methylpyridine

• ChemBase ID: 319894
• Molecular Formular: C13H18N4OS
• Molecular Mass: 278.37322
• Monoisotopic Mass: 278.12013222
• SMILES: n1(c(nc(n1)CCOC)CSC)c1nc(ccc1)C
• Canonical SMILES: CSCc1nc(nn1c1cccc(n1)C)CCOC
• InChI: InChI=1S/C13H18N4OS/c1-10-5-4-6-12(14-10)17-13(9-19-3)15-11(16-17)7-8-18-2/h4-6H,7-9H2,1-3H3
• InChIKey: GNCKFDQITFYRMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methoxyethyl)-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl]-6-methylpyridine
• IUPAC Traditional name: 2-[3-(2-methoxyethyl)-5-[(methylsulfanyl)methyl]-1,2,4-triazol-1-yl]-6-methylpyridine
• Synonyms: 2-{3-(2-methoxyethyl)-5-[(methylthio)methyl]-1H-1,2,4-triazol-1-yl}-6-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1508384
• LogD (pH = 7.4): 2.1510043
• Log P: 2.1510065
• Molar Refractivity: 79.04 cm^3
• Polarizability: 29.607553 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.46
• LOG S: -2.48
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 6