6-(3-phenylpropyl)-3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 584265
• Molecular Formular: C15H18N4S
• Molecular Mass: 286.39522
• Monoisotopic Mass: 286.1252176
• SMILES: n12c(sc(n2)CCCc2ccccc2)nnc1C(C)C
• Canonical SMILES: CC(c1nnc2n1nc(s2)CCCc1ccccc1)C
• InChI: InChI=1S/C15H18N4S/c1-11(2)14-16-17-15-19(14)18-13(20-15)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3
• InChIKey: IDTRNVKEYYZSKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-phenylpropyl)-3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 3-isopropyl-6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 3-isopropyl-6-(3-phenylpropyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.035372
• LogD (pH = 7.4): 4.035374
• Log P: 4.035374
• Molar Refractivity: 103.832 cm^3
• Polarizability: 30.634628 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.78
• LOG S: -4.52
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 5