5-[(4-methanesulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 481791
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: S(=O)(=O)(c1ccc(Cc2nc(n[nH]2)CCc2ccccc2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C18H19N3O2S/c1-24(22,23)16-10-7-15(8-11-16)13-18-19-17(20-21-18)12-9-14-5-3-2-4-6-14/h2-8,10-11H,9,12-13H2,1H3,(H,19,20,21)
• InChIKey: AQIODKNSNDXICS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methanesulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[(4-methanesulfonylphenyl)methyl]-5-(2-phenylethyl)-2H-1,2,4-triazole
• Synonyms: 5-[4-(methylsulfonyl)benzyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.178862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2462587
• LogD (pH = 7.4): 3.2459686
• Log P: 3.2466755
• Molar Refractivity: 96.033 cm^3
• Polarizability: 36.7051 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -3.71
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6