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

• ChemBase ID: 682092
• Molecular Formular: C15H18N6O3S
• Molecular Mass: 362.40682
• Monoisotopic Mass: 362.11610947
• SMILES: n1(c(nc(n1)CCOC)c1cc2nn[nH]c2cc1)C1CS(=O)(=O)CC1
• Canonical SMILES: COCCc1nn(c(n1)c1ccc2c(c1)nn[nH]2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H18N6O3S/c1-24-6-4-14-16-15(10-2-3-12-13(8-10)18-20-17-12)21(19-14)11-5-7-25(22,23)9-11/h2-3,8,11H,4-7,9H2,1H3,(H,17,18,20)
• InChIKey: CIEGDKSYCSEBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.277177
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.32917064
• LogD (pH = 7.4): 0.27742812
• Log P: 0.3299206
• Molar Refractivity: 113.5654 cm^3
• Polarizability: 36.94582 Å^3
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.29
• LOG S: -3.4
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 5