3-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide

• ChemBase ID: 574329
• Molecular Formular: C10H12N4O2S
• Molecular Mass: 252.29288
• Monoisotopic Mass: 252.06809664
• SMILES: n1[nH]c(cn1)SCCNC(=O)c1c(cco1)C
• Canonical SMILES: O=C(c1occc1C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C10H12N4O2S/c1-7-2-4-16-9(7)10(15)11-3-5-17-8-6-12-14-13-8/h2,4,6H,3,5H2,1H3,(H,11,15)(H,12,13,14)
• InChIKey: UWVFIMMBBBRSAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.80043817
• LogD (pH = 7.4): 0.5845267
• Log P: 0.804082
• Molar Refractivity: 65.814 cm^3
• Polarizability: 24.154768 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: 1.08
• LOG S: -1.96
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5