3-{5-[2-(4-methylbenzenesulfonyl)ethyl]-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase ID: 456606
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: n1c(n[nH]c1CCS(=O)(=O)c1ccc(cc1)C)c1cnccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)CCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C16H16N4O2S/c1-12-4-6-14(7-5-12)23(21,22)10-8-15-18-16(20-19-15)13-3-2-9-17-11-13/h2-7,9,11H,8,10H2,1H3,(H,18,19,20)
• InChIKey: JQFPTECLDHLHKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.986131
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.304399
• LogD (pH = 7.4): 2.2155075
• Log P: 2.312586
• Molar Refractivity: 99.7745 cm^3
• Polarizability: 34.813644 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -2.6
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5