5-[1-(ethanesulfonyl)ethyl]-1-(3-methylphenyl)-3-phenyl-1H-1,2,4-triazole

• ChemBase ID: 550369
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: c1(nc(nn1c1cc(ccc1)C)c1ccccc1)C(S(=O)(=O)CC)C
• Canonical SMILES: CCS(=O)(=O)C(c1nc(nn1c1cccc(c1)C)c1ccccc1)C
• InChI: InChI=1S/C19H21N3O2S/c1-4-25(23,24)15(3)19-20-18(16-10-6-5-7-11-16)21-22(19)17-12-8-9-14(2)13-17/h5-13,15H,4H2,1-3H3
• InChIKey: VZWVOFURRLSKQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(ethanesulfonyl)ethyl]-1-(3-methylphenyl)-3-phenyl-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[1-(ethanesulfonyl)ethyl]-1-(3-methylphenyl)-3-phenyl-1,2,4-triazole
• Synonyms: 5-[1-(ethylsulfonyl)ethyl]-1-(3-methylphenyl)-3-phenyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.180601
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.265438
• LogD (pH = 7.4): 4.2654395
• Log P: 4.2654395
• Molar Refractivity: 111.3712 cm^3
• Polarizability: 40.104412 Å^3
• Polar Surface Area: 64.85 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: 3.26
• LOG S: -4.58
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 5