2-({[1-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-1,3,4-oxadiazole

• ChemBase ID: 317375
• Molecular Formular: C19H17N5O2S
• Molecular Mass: 379.43558
• Monoisotopic Mass: 379.11029581
• SMILES: n1(nc(nc1CSc1oc(nn1)C)c1ccccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CSc1nnc(o1)C)c1ccccc1
• InChI: InChI=1S/C19H17N5O2S/c1-13-21-22-19(26-13)27-12-17-20-18(14-8-4-3-5-9-14)23-24(17)15-10-6-7-11-16(15)25-2/h3-11H,12H2,1-2H3
• InChIKey: HFLOTJQKNNPRFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-({[2-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methyl}sulfanyl)-5-methyl-1,3,4-oxadiazole
• Synonyms: 2-({[1-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}thio)-5-methyl-1,3,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5038912
• LogD (pH = 7.4): 3.5038939
• Log P: 3.5038939
• Molar Refractivity: 117.1538 cm^3
• Polarizability: 40.708885 Å^3
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.83
• LOG S: -4.38
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 6