N'-(3,5-dimethylphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanediamide

• ChemBase ID: 551361
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: n1c([nH]nc1)SCCNC(=O)CC(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)cc(c1)C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H19N5O2S/c1-10-5-11(2)7-12(6-10)19-14(22)8-13(21)16-3-4-23-15-17-9-18-20-15/h5-7,9H,3-4,8H2,1-2H3,(H,16,21)(H,19,22)(H,17,18,20)
• InChIKey: JECNYFYFUQHYPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3,5-dimethylphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanediamide
• IUPAC Traditional name: N'-(3,5-dimethylphenyl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]propanediamide
• Synonyms: N-(3,5-dimethylphenyl)-N'-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.0137053
• LogD (pH = 7.4): 1.7319494
• Log P: 2.0189278
• Molar Refractivity: 93.4523 cm^3
• Polarizability: 34.095734 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 7.407512
• H Acceptors: 4
• H Donor: 3

供应商提供(Chembridge)

• Log P: 2.09
• LOG S: -3.41
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 3