5-{3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-3-ethyl-1,2-oxazole

• ChemBase ID: 586621
• Molecular Formular: C15H13N5OS
• Molecular Mass: 311.36162
• Monoisotopic Mass: 311.08408106
• SMILES: n12c(sc(n1)c1onc(c1)CC)nnc2Cc1ccccc1
• Canonical SMILES: CCc1noc(c1)c1nn2c(s1)nnc2Cc1ccccc1
• InChI: InChI=1S/C15H13N5OS/c1-2-11-9-12(21-19-11)14-18-20-13(16-17-15(20)22-14)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
• InChIKey: IVEQUKIGLQZLCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-3-ethyl-1,2-oxazole
• IUPAC Traditional name: 5-{3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-3-ethyl-1,2-oxazole
• Synonyms: 3-benzyl-6-(3-ethylisoxazol-5-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9208703
• LogD (pH = 7.4): 2.920873
• Log P: 2.920873
• Molar Refractivity: 116.6274 cm^3
• Polarizability: 31.508615 Å^3
• Polar Surface Area: 69.11 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: 2.9
• LOG S: -3.95
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 4