3-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 701606
• Molecular Formular: C12H12N4O3S
• Molecular Mass: 292.31368
• Monoisotopic Mass: 292.06301126
• SMILES: S1(=O)(=O)CC(n2nnc(c2)c2cnc(cc2)OC)C=C1
• Canonical SMILES: COc1ccc(cn1)c1nnn(c1)C1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H12N4O3S/c1-19-12-3-2-9(6-13-12)11-7-16(15-14-11)10-4-5-20(17,18)8-10/h2-7,10H,8H2,1H3
• InChIKey: GZUBKXFMAUTGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-[4-(6-methoxypyridin-3-yl)-1,2,3-triazol-1-yl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 5-[1-(1,1-dioxido-2,3-dihydro-3-thienyl)-1H-1,2,3-triazol-4-yl]-2-methoxypyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.171118
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.36857456
• LogD (pH = 7.4): 0.36866668
• Log P: 0.36866793
• Molar Refractivity: 83.1635 cm^3
• Polarizability: 29.43674 Å^3
• Polar Surface Area: 86.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.21
• LOG S: -2.46
• Polar Surface Area: 86.97 Å^2
• Rotatable Bonds: 3