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

• ChemBase ID: 538174
• Molecular Formular: C16H18N4S
• Molecular Mass: 298.40592
• Monoisotopic Mass: 298.1252176
• SMILES: n12c(sc(n1)C1Cc3c(CC1)cccc3)nnc2C(C)C
• Canonical SMILES: CC(c1nnc2n1nc(s2)C1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C16H18N4S/c1-10(2)14-17-18-16-20(14)19-15(21-16)13-8-7-11-5-3-4-6-12(11)9-13/h3-6,10,13H,7-9H2,1-2H3
• InChIKey: KEOXAMITMRGFAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.183485
• LogD (pH = 7.4): 4.1834874
• Log P: 4.1834874
• Molar Refractivity: 107.0445 cm^3
• Polarizability: 31.671148 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.98
• LOG S: -4.78
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2