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

• ChemBase ID: 411956
• Molecular Formular: C10H11N7S
• Molecular Mass: 261.30624
• Monoisotopic Mass: 261.07966439
• SMILES: n12c(sc(n1)C(n1ncnc1)C)nnc2C1CC1
• Canonical SMILES: CC(c1nn2c(s1)nnc2C1CC1)n1cncn1
• InChI: InChI=1S/C10H11N7S/c1-6(16-5-11-4-12-16)9-15-17-8(7-2-3-7)13-14-10(17)18-9/h4-7H,2-3H2,1H3
• InChIKey: YOXZOWLEGUDJNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(1-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-1,2,4-triazole
• Synonyms: 3-cyclopropyl-6-[1-(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): 0.8326499
• LogD (pH = 7.4): 0.8328482
• Log P: 0.8328507
• Molar Refractivity: 100.1762 cm^3
• Polarizability: 24.208221 Å^3
• Polar Surface Area: 73.79 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: -0.34
• LOG S: -2.13
• Polar Surface Area: 73.79 Å^2
• Rotatable Bonds: 3