N-[2-(ethanesulfonyl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 535099
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: S(=O)(=O)(CCNC(=O)c1ccc(n2cnnc2)cc1)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C13H16N4O3S/c1-2-21(19,20)8-7-14-13(18)11-3-5-12(6-4-11)17-9-15-16-10-17/h3-6,9-10H,2,7-8H2,1H3,(H,14,18)
• InChIKey: VOPNNTUREHVBIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethanesulfonyl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[2-(ethanesulfonyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[2-(ethylsulfonyl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.425288
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9611714
• LogD (pH = 7.4): -0.961037
• Log P: -0.9610353
• Molar Refractivity: 90.9307 cm^3
• Polarizability: 30.951933 Å^3
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.37
• LOG S: -2.44
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 6