4-{2-[1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylbenzene-1-sulfonamide

• ChemBase ID: 778516
• Molecular Formular: C13H18N4O3S
• Molecular Mass: 310.37202
• Monoisotopic Mass: 310.10996146
• SMILES: S(=O)(=O)(c1ccc(CCc2n(ncn2)CCO)cc1)NC
• Canonical SMILES: OCCn1ncnc1CCc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C13H18N4O3S/c1-14-21(19,20)12-5-2-11(3-6-12)4-7-13-15-10-16-17(13)8-9-18/h2-3,5-6,10,14,18H,4,7-9H2,1H3
• InChIKey: ORXDMKWMHACTAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-{2-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]ethyl}-N-methylbenzenesulfonamide
• Synonyms: 4-{2-[1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.359532
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2553722
• LogD (pH = 7.4): 0.25573227
• Log P: 0.25616428
• Molar Refractivity: 91.246 cm^3
• Polarizability: 30.780771 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.29
• LOG S: -1.22
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6