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

• ChemBase ID: 708901
• Molecular Formular: C12H10N4OS2
• Molecular Mass: 290.364
• Monoisotopic Mass: 290.02960296
• SMILES: n1c(noc1CSc1sc(nn1)C)c1ccccc1
• Canonical SMILES: Cc1nnc(s1)SCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C12H10N4OS2/c1-8-14-15-12(19-8)18-7-10-13-11(16-17-10)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: QMOKBFZRJDOSRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7794173
• LogD (pH = 7.4): 2.7794197
• Log P: 2.7794197
• Molar Refractivity: 88.1765 cm^3
• Polarizability: 28.935371 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.6
• LOG S: -2.68
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 4