3-({5-[1-(3,4-difluorophenyl)-1H-imidazol-2-yl]furan-2-yl}sulfanyl)-4-methyl-4H-1,2,4-triazole

• ChemBase ID: 617370
• Molecular Formular: C16H11F2N5OS
• Molecular Mass: 359.3532464
• Monoisotopic Mass: 359.06523744
• SMILES: c1(n(cnn1)C)Sc1oc(c2n(c3cc(c(cc3)F)F)ccn2)cc1
• Canonical SMILES: Fc1ccc(cc1F)n1ccnc1c1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C16H11F2N5OS/c1-22-9-20-21-16(22)25-14-5-4-13(24-14)15-19-6-7-23(15)10-2-3-11(17)12(18)8-10/h2-9H,1H3
• InChIKey: GLKHHFNZRUPWGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-[1-(3,4-difluorophenyl)-1H-imidazol-2-yl]furan-2-yl}sulfanyl)-4-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-({5-[1-(3,4-difluorophenyl)imidazol-2-yl]furan-2-yl}sulfanyl)-4-methyl-1,2,4-triazole
• Synonyms: 3-({5-[1-(3,4-difluorophenyl)-1H-imidazol-2-yl]-2-furyl}thio)-4-methyl-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1705346
• LogD (pH = 7.4): 3.2132971
• Log P: 3.213876
• Molar Refractivity: 111.4101 cm^3
• Polarizability: 34.31247 Å^3
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.56
• LOG S: -4.86
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 4