3-cyclopropyl-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazole

• ChemBase ID: 520198
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: c1(c2nc(n[nH]2)C2CC2)c2c(cs1)OCCO2
• Canonical SMILES: C1COc2c(O1)c(sc2)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C11H11N3O2S/c1-2-6(1)10-12-11(14-13-10)9-8-7(5-17-9)15-3-4-16-8/h5-6H,1-4H2,(H,12,13,14)
• InChIKey: RMMWAMIUDCZSEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.291453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9893554
• LogD (pH = 7.4): 1.9391501
• Log P: 1.990046
• Molar Refractivity: 73.892 cm^3
• Polarizability: 24.268423 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -1.89
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 2