2-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 721998
• Molecular Formular: C12H14N4O2S
• Molecular Mass: 278.33016
• Monoisotopic Mass: 278.08374671
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C12H14N4O2S/c17-11(14-4-6-19-7-5-14)8-16-12(18)10-2-1-3-15(10)9-13-16/h1-3,9H,4-8H2
• InChIKey: SYVQUBUDTQTAJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 2-[2-oxo-2-(thiomorpholin-4-yl)ethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 2-(2-oxo-2-thiomorpholin-4-ylethyl)pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.595622
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.59100103
• LogD (pH = 7.4): -0.5908586
• Log P: -0.5908568
• Molar Refractivity: 73.2622 cm^3
• Polarizability: 27.36451 Å^3
• Polar Surface Area: 57.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.38
• LOG S: -2.22
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 2