6-(2,3-dihydro-1H-inden-1-ylmethyl)-3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 655944
• Molecular Formular: C16H18N4S
• Molecular Mass: 298.40592
• Monoisotopic Mass: 298.1252176
• SMILES: n12c(sc(n2)CC2c3c(CC2)cccc3)nnc1C(C)C
• Canonical SMILES: CC(c1nnc2n1nc(s2)CC1CCc2c1cccc2)C
• InChI: InChI=1S/C16H18N4S/c1-10(2)15-17-18-16-20(15)19-14(21-16)9-12-8-7-11-5-3-4-6-13(11)12/h3-6,10,12H,7-9H2,1-2H3
• InChIKey: IRAIVIPJVBNMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9275177
• LogD (pH = 7.4): 3.9275203
• Log P: 3.9275203
• Molar Refractivity: 107.0186 cm^3
• Polarizability: 31.670265 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.85
• LOG S: -4.66
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 3