2,3,5,6-tetramethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide

• ChemBase ID: 826301
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: n1c([nH]nc1)SCCNC(=O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H20N4OS/c1-9-7-10(2)12(4)13(11(9)3)14(20)16-5-6-21-15-17-8-18-19-15/h7-8H,5-6H2,1-4H3,(H,16,20)(H,17,18,19)
• InChIKey: GYUNCMHXBVWCDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetramethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide
• IUPAC Traditional name: 2,3,5,6-tetramethyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]benzamide
• Synonyms: 2,3,5,6-tetramethyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.407512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5681918
• LogD (pH = 7.4): 3.2864366
• Log P: 3.5734146
• Molar Refractivity: 89.5838 cm^3
• Polarizability: 32.49684 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.77
• LOG S: -3.79
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5