5-(2-chlorophenyl)-2-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-3-carboxamide

• ChemBase ID: 821284
• Molecular Formular: C16H15ClN4O2S
• Molecular Mass: 362.8339
• Monoisotopic Mass: 362.06042442
• SMILES: c1(cc(oc1C)c1c(Cl)cccc1)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(c1cc(oc1C)c1ccccc1Cl)NCCSc1ncn[nH]1
• InChI: InChI=1S/C16H15ClN4O2S/c1-10-12(8-14(23-10)11-4-2-3-5-13(11)17)15(22)18-6-7-24-16-19-9-20-21-16/h2-5,8-9H,6-7H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: AMIMFIWPLCMULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4075117
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0255845
• LogD (pH = 7.4): 2.743829
• Log P: 3.030807
• Molar Refractivity: 96.9006 cm^3
• Polarizability: 36.918262 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.44
• LOG S: -4.79
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6