3-[2-(2-methylpropanesulfonyl)ethyl]-1-[3-(1H-1,2,4-triazol-1-yl)phenyl]urea

• ChemBase ID: 360943
• Molecular Formular: C15H21N5O3S
• Molecular Mass: 351.42394
• Monoisotopic Mass: 351.13651056
• SMILES: S(=O)(=O)(CCNC(=O)Nc1cc(n2ncnc2)ccc1)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)Nc1cccc(c1)n1cncn1)C
• InChI: InChI=1S/C15H21N5O3S/c1-12(2)9-24(22,23)7-6-17-15(21)19-13-4-3-5-14(8-13)20-11-16-10-18-20/h3-5,8,10-12H,6-7,9H2,1-2H3,(H2,17,19,21)
• InChIKey: SLZOEDHQAZAWOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-methylpropanesulfonyl)ethyl]-1-[3-(1H-1,2,4-triazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[2-(2-methylpropanesulfonyl)ethyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]urea
• Synonyms: N-[2-(isobutylsulfonyl)ethyl]-N'-[3-(1H-1,2,4-triazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.31592
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.57647276
• LogD (pH = 7.4): 0.5765688
• Log P: 0.5765705
• Molar Refractivity: 93.7588 cm^3
• Polarizability: 35.957096 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.76
• LOG S: -2.41
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 7