1-(4-methanesulfonylphenyl)-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea

• ChemBase ID: 513064
• Molecular Formular: C13H17N5O3S
• Molecular Mass: 323.37078
• Monoisotopic Mass: 323.10521043
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NC(Cn2ncnc2)C)cc1)C
• Canonical SMILES: CC(Cn1ncnc1)NC(=O)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C13H17N5O3S/c1-10(7-18-9-14-8-15-18)16-13(19)17-11-3-5-12(6-4-11)22(2,20)21/h3-6,8-10H,7H2,1-2H3,(H2,16,17,19)
• InChIKey: LDFADTKFOGXUDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.689251
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.099206485
• LogD (pH = 7.4): -0.09897355
• Log P: -0.09896843
• Molar Refractivity: 95.0833 cm^3
• Polarizability: 31.613401 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.33
• LOG S: -2.59
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 5