3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-1-(thiomorpholin-4-yl)propan-1-one

• ChemBase ID: 713009
• Molecular Formular: C12H20N4OS
• Molecular Mass: 268.3784
• Monoisotopic Mass: 268.13578228
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCSCC1)C
• Canonical SMILES: CC(C(=O)N1CCSCC1)Cn1nc(nc1C)C
• InChI: InChI=1S/C12H20N4OS/c1-9(8-16-11(3)13-10(2)14-16)12(17)15-4-6-18-7-5-15/h9H,4-8H2,1-3H3
• InChIKey: WRKDUWHVBIDTTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-(dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-(thiomorpholin-4-yl)propan-1-one
• Synonyms: 4-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.63465565
• LogD (pH = 7.4): 0.63558316
• Log P: 0.635595
• Molar Refractivity: 85.5348 cm^3
• Polarizability: 28.074932 Å^3
• Polar Surface Area: 51.02 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 1.03
• LOG S: -1.71
• Polar Surface Area: 51.02 Å^2