6-(1-phenylcyclopropyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 574348
• Molecular Formular: C15H16N4S
• Molecular Mass: 284.37934
• Monoisotopic Mass: 284.10956753
• SMILES: n12c(sc(n1)C1(CC1)c1ccccc1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)C1(CC1)c1ccccc1
• InChI: InChI=1S/C15H16N4S/c1-2-6-12-16-17-14-19(12)18-13(20-14)15(9-10-15)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
• InChIKey: YBDMVSUKJQOYJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-phenylcyclopropyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-(1-phenylcyclopropyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 6-(1-phenylcyclopropyl)-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6830912
• LogD (pH = 7.4): 3.683094
• Log P: 3.683094
• Molar Refractivity: 112.4242 cm^3
• Polarizability: 29.983776 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.32
• LOG S: -4.11
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 4