3-[3-(oxan-4-yl)-5-(1H-1,2,3-triazol-5-yl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 366549
• Molecular Formular: C13H18N6O3S
• Molecular Mass: 338.38542
• Monoisotopic Mass: 338.11610947
• SMILES: c1(n(nc(n1)C1CCOCC1)C1CS(=O)(=O)CC1)c1[nH]nnc1
• Canonical SMILES: O=S1(=O)CCC(C1)n1nc(nc1c1[nH]nnc1)C1CCOCC1
• InChI: InChI=1S/C13H18N6O3S/c20-23(21)6-3-10(8-23)19-13(11-7-14-18-16-11)15-12(17-19)9-1-4-22-5-2-9/h7,9-10H,1-6,8H2,(H,14,16,18)
• InChIKey: IQKOGFUDRPFCCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(oxan-4-yl)-5-(1H-1,2,3-triazol-5-yl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[3-(oxan-4-yl)-5-(3H-1,2,3-triazol-4-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 5-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.932587
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.9491294
• LogD (pH = 7.4): -1.4941946
• Log P: -0.93382096
• Molar Refractivity: 105.0851 cm^3
• Polarizability: 32.49605 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 3
• H Acceptors: 7
• H Donor: 1
• Log P: -1.11
• LOG S: -2.03