6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 691010
• Molecular Formular: C15H14N4O2S
• Molecular Mass: 314.36226
• Monoisotopic Mass: 314.08374671
• SMILES: n12c(sc(n2)CCc2cc3c(OCO3)cc2)nnc1C1CC1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)CCc1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C15H14N4O2S/c1-5-11-12(21-8-20-11)7-9(1)2-6-13-18-19-14(10-3-4-10)16-17-15(19)22-13/h1,5,7,10H,2-4,6,8H2
• InChIKey: COVODWUXVNQNBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 6-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.750311
• LogD (pH = 7.4): 2.750313
• Log P: 2.7503133
• Molar Refractivity: 103.1957 cm^3
• Polarizability: 30.604973 Å^3
• Polar Surface Area: 61.54 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: 2.31
• LOG S: -3.46
• Polar Surface Area: 61.54 Å^2
• Rotatable Bonds: 4