4-[1-benzyl-5-(2-methanesulfonylethyl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase ID: 752635
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: n1c(nn(c1CCS(=O)(=O)C)Cc1ccccc1)c1ccncc1
• Canonical SMILES: CS(=O)(=O)CCc1nc(nn1Cc1ccccc1)c1ccncc1
• InChI: InChI=1S/C17H18N4O2S/c1-24(22,23)12-9-16-19-17(15-7-10-18-11-8-15)20-21(16)13-14-5-3-2-4-6-14/h2-8,10-11H,9,12-13H2,1H3
• InChIKey: IUURQSFOSUMDRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-benzyl-5-(2-methanesulfonylethyl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC Traditional name: 4-[1-benzyl-5-(2-methanesulfonylethyl)-1,2,4-triazol-3-yl]pyridine
• Synonyms: 4-{1-benzyl-5-[2-(methylsulfonyl)ethyl]-1H-1,2,4-triazol-3-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5794743
• LogD (pH = 7.4): 1.5806127
• Log P: 1.5806272
• Molar Refractivity: 115.0333 cm^3
• Polarizability: 36.683743 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.48
• LOG S: -2.96
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 6