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

• ChemBase ID: 539079
• Molecular Formular: C16H20N6O3S
• Molecular Mass: 376.4334
• Monoisotopic Mass: 376.13175953
• SMILES: c1(n(nc(n1)CCOC)C1CS(=O)(=O)CC1)Cn1nc2c(n1)cccc2
• Canonical SMILES: COCCc1nn(c(n1)Cn1nc2c(n1)cccc2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H20N6O3S/c1-25-8-6-15-17-16(22(20-15)12-7-9-26(23,24)11-12)10-21-18-13-4-2-3-5-14(13)19-21/h2-5,12H,6-11H2,1H3
• InChIKey: OKNFZACUNXBKPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.48562303
• LogD (pH = 7.4): 0.485674
• Log P: 0.48567465
• Molar Refractivity: 117.9415 cm^3
• Polarizability: 38.042755 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: 0.3
• LOG S: -3.51
• Polar Surface Area: 104.79 Å^2
• Rotatable Bonds: 6