2-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-4-(propan-2-yl)-1,3-thiazole

• ChemBase ID: 549925
• Molecular Formular: C13H15N5OS2
• Molecular Mass: 321.4211
• Monoisotopic Mass: 321.07180213
• SMILES: n12c(sc(n2)c2nc(cs2)C(C)C)nnc1C1OCCC1
• Canonical SMILES: CC(c1csc(n1)c1nn2c(s1)nnc2C1CCCO1)C
• InChI: InChI=1S/C13H15N5OS2/c1-7(2)8-6-20-11(14-8)12-17-18-10(9-4-3-5-19-9)15-16-13(18)21-12/h6-7,9H,3-5H2,1-2H3
• InChIKey: RUFSXXOFGSHGED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-4-(propan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 4-isopropyl-2-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,3-thiazole
• Synonyms: 6-(4-isopropyl-1,3-thiazol-2-yl)-3-(tetrahydrofuran-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8249378
• LogD (pH = 7.4): 2.8249426
• Log P: 2.8249426
• Molar Refractivity: 124.074 cm^3
• Polarizability: 30.546633 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.65
• LOG S: -3.81
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3