2-[5-(6,6-dimethyl-5-oxothiomorpholin-3-yl)-3-methyl-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 713152
• Molecular Formular: C11H16N4O3S
• Molecular Mass: 284.33474
• Monoisotopic Mass: 284.09431139
• SMILES: c1(n(nc(n1)C)CC(=O)O)C1NC(=O)C(SC1)(C)C
• Canonical SMILES: OC(=O)Cn1nc(nc1C1CSC(C(=O)N1)(C)C)C
• InChI: InChI=1S/C11H16N4O3S/c1-6-12-9(15(14-6)4-8(16)17)7-5-19-11(2,3)10(18)13-7/h7H,4-5H2,1-3H3,(H,13,18)(H,16,17)
• InChIKey: BFOUIRYBPFCDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(6,6-dimethyl-5-oxothiomorpholin-3-yl)-3-methyl-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [5-(6,6-dimethyl-5-oxothiomorpholin-3-yl)-3-methyl-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [5-(6,6-dimethyl-5-oxothiomorpholin-3-yl)-3-methyl-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5993445
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9279785
• LogD (pH = 7.4): -3.410613
• Log P: -0.026610501
• Molar Refractivity: 81.7556 cm^3
• Polarizability: 26.942953 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.82
• LOG S: -1.88
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 3