1-{2-[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1H-1,2,4-triazole

• ChemBase ID: 328195
• Molecular Formular: C10H13N7S
• Molecular Mass: 263.32212
• Monoisotopic Mass: 263.09531445
• SMILES: n12c(sc(n2)CCn2ncnc2)nnc1C(C)C
• Canonical SMILES: CC(c1nnc2n1nc(s2)CCn1cncn1)C
• InChI: InChI=1S/C10H13N7S/c1-7(2)9-13-14-10-17(9)15-8(18-10)3-4-16-6-11-5-12-16/h5-7H,3-4H2,1-2H3
• InChIKey: FWFKYEUVIVLINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2-{3-isopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-1,2,4-triazole
• Synonyms: 3-isopropyl-6-[2-(1H-1,2,4-triazol-1-yl)ethyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9645794
• LogD (pH = 7.4): 0.964822
• Log P: 0.9648251
• Molar Refractivity: 102.1839 cm^3
• Polarizability: 24.837744 Å^3
• Polar Surface Area: 73.79 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: 0.39
• LOG S: -1.45
• Polar Surface Area: 73.79 Å^2
• Rotatable Bonds: 4