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

• ChemBase ID: 329524
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: n1(c(nc(n1)C)Cc1ccc(S(=O)(=O)C)cc1)c1ncccc1
• Canonical SMILES: Cc1nn(c(n1)Cc1ccc(cc1)S(=O)(=O)C)c1ccccn1
• InChI: InChI=1S/C16H16N4O2S/c1-12-18-16(20(19-12)15-5-3-4-10-17-15)11-13-6-8-14(9-7-13)23(2,21)22/h3-10H,11H2,1-2H3
• InChIKey: KAVQESHCSPZWPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.701624
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0999537
• LogD (pH = 7.4): 2.100088
• Log P: 2.1000896
• Molar Refractivity: 89.541 cm^3
• Polarizability: 34.062416 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.77
• LOG S: -2.25
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 4