4-({[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)pyridine

• ChemBase ID: 497881
• Molecular Formular: C16H16N4OS
• Molecular Mass: 312.38944
• Monoisotopic Mass: 312.10448215
• SMILES: n1(c(nc(n1)C)CSc1ccncc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CSc1ccncc1)C
• InChI: InChI=1S/C16H16N4OS/c1-12-18-16(11-22-13-7-9-17-10-8-13)20(19-12)14-5-3-4-6-15(14)21-2/h3-10H,11H2,1-2H3
• InChIKey: WIOOWWVNFDXULW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)pyridine
• IUPAC Traditional name: 4-({[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl}sulfanyl)pyridine
• Synonyms: 4-({[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}thio)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5065126
• LogD (pH = 7.4): 2.6109512
• Log P: 2.6125052
• Molar Refractivity: 89.3706 cm^3
• Polarizability: 34.387268 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -3.9
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5