1-(4-fluorophenyl)-3-methyl-5-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}-1H-1,2,4-triazole

• ChemBase ID: 790217
• Molecular Formular: C16H13FN6OS
• Molecular Mass: 356.3774232
• Monoisotopic Mass: 356.08555829
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)c1oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1c1ccc(o1)CSc1nnc[nH]1)C
• InChI: InChI=1S/C16H13FN6OS/c1-10-20-15(23(22-10)12-4-2-11(17)3-5-12)14-7-6-13(24-14)8-25-16-18-9-19-21-16/h2-7,9H,8H2,1H3,(H,18,19,21)
• InChIKey: LAHGYMOGWIZXKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-methyl-5-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-methyl-5-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}-1,2,4-triazole
• Synonyms: 1-(4-fluorophenyl)-3-methyl-5-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.834158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.509015
• LogD (pH = 7.4): 2.495151
• Log P: 2.5093753
• Molar Refractivity: 106.0236 cm^3
• Polarizability: 35.563 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.82
• LOG S: -4.2
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 5