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

• ChemBase ID: 551641
• Molecular Formular: C11H14N4O2S
• Molecular Mass: 266.31946
• Monoisotopic Mass: 266.08374671
• SMILES: n1c(n[nH]c1C)CNC(=O)c1oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C11H14N4O2S/c1-7-13-10(15-14-7)5-12-11(16)9-4-3-8(17-9)6-18-2/h3-4H,5-6H2,1-2H3,(H,12,16)(H,13,14,15)
• InChIKey: UESVOSYQYDGPJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045197
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.66268486
• LogD (pH = 7.4): 0.65369153
• Log P: 0.66314054
• Molar Refractivity: 71.3765 cm^3
• Polarizability: 25.974339 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.09
• LOG S: -2.38
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5