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

• ChemBase ID: 681158
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: n1(c(nc(n1)COc1cc(OC)ccc1)CSC)c1nc(ccc1)C
• Canonical SMILES: CSCc1nc(nn1c1cccc(n1)C)COc1cccc(c1)OC
• InChI: InChI=1S/C18H20N4O2S/c1-13-6-4-9-17(19-13)22-18(12-25-3)20-16(21-22)11-24-15-8-5-7-14(10-15)23-2/h4-10H,11-12H2,1-3H3
• InChIKey: MIULLJTVJGMTIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 38.094185 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4817357
• LogD (pH = 7.4): 3.48185
• Log P: 3.4818513
• Molar Refractivity: 100.3125 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 2.86
• LOG S: -4.24