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

• ChemBase ID: 482600
• Molecular Formular: C18H16N6OS
• Molecular Mass: 364.42424
• Monoisotopic Mass: 364.11063016
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)c1oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: c1ccc(cc1)n1nc(nc1c1ccc(o1)CSc1nnc[nH]1)C1CC1
• InChI: InChI=1S/C18H16N6OS/c1-2-4-13(5-3-1)24-17(21-16(23-24)12-6-7-12)15-9-8-14(25-15)10-26-18-19-11-20-22-18/h1-5,8-9,11-12H,6-7,10H2,(H,19,20,22)
• InChIKey: HEZSOQJKSGVHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -4.51

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.834157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0772424
• LogD (pH = 7.4): 3.0633776
• Log P: 3.077602
• Molar Refractivity: 113.2064 cm^3
• Polarizability: 38.828304 Å^3
• Polar Surface Area: 85.42 Å^2