5-[(methylsulfanyl)methyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]furan-2-carboxamide

• ChemBase ID: 557264
• Molecular Formular: C11H14N4O3S
• Molecular Mass: 282.31886
• Monoisotopic Mass: 282.07866133
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1oc(cc1)CSC)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C11H14N4O3S/c1-6(9-13-11(17)15-14-9)12-10(16)8-4-3-7(18-8)5-19-2/h3-4,6H,5H2,1-2H3,(H,12,16)(H2,13,14,15,17)
• InChIKey: KCJKYAPNGUWUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(methylsulfanyl)methyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]furan-2-carboxamide
• IUPAC Traditional name: 5-[(methylsulfanyl)methyl]-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]furan-2-carboxamide
• Synonyms: 5-[(methylthio)methyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.382418
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.45264
• LogD (pH = 7.4): 0.41353217
• Log P: 0.45316616
• Molar Refractivity: 71.0514 cm^3
• Polarizability: 26.619385 Å^3
• Polar Surface Area: 95.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.81
• LOG S: -1.88
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5