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

• ChemBase ID: 416260
• Molecular Formular: C16H18N6O3S
• Molecular Mass: 374.41752
• Monoisotopic Mass: 374.11610947
• SMILES: c1(n(nc(n1)COc1ccccc1)C1CS(=O)(=O)CC1)Cn1nncc1
• Canonical SMILES: O=S1(=O)CCC(C1)n1nc(nc1Cn1nncc1)COc1ccccc1
• InChI: InChI=1S/C16H18N6O3S/c23-26(24)9-6-13(12-26)22-16(10-21-8-7-17-20-21)18-15(19-22)11-25-14-4-2-1-3-5-14/h1-5,7-8,13H,6,9-12H2
• InChIKey: BXYLHTWMZHGIIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(phenoxymethyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[3-(phenoxymethyl)-5-(1,2,3-triazol-1-ylmethyl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 1-{[1-(1,1-dioxidotetrahydro-3-thienyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.25088826
• LogD (pH = 7.4): 0.2509096
• Log P: 0.25090986
• Molar Refractivity: 116.473 cm^3
• Polarizability: 36.55885 Å^3
• Polar Surface Area: 104.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.32
• LOG S: -2.97
• Polar Surface Area: 104.79 Å^2
• Rotatable Bonds: 6