[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C15H18F3N5O3S — CID 8858530

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCSc1nc2nc(C)c(CCC(=O)OCC(=O)NCC(F)(F)F)c(C)n2n1
InChIInChI=1S/C15H18F3N5O3S/c1-8-10(9(2)23-13(20-8)21-14(22-23)27-3)4-5-12(25)26-6-11(24)19-7-15(16,17)18/h4-7H2,1-3H3,(H,19,24)
InChIKeyZYEKEWFCUZMVLM-UHFFFAOYSA-N
MW405.40 g/mol
LogP1.62
Rot. Bonds7

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 8858530) has the molecular formula C15H18F3N5O3S and a molecular weight of 405.40 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID8858530
Molecular FormulaC15H18F3N5O3S
Molecular Weight405.40 g/mol
Exact Mass405.11
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCSc1nc2nc(C)c(CCC(=O)OCC(=O)NCC(F)(F)F)c(C)n2n1
InChIInChI=1S/C15H18F3N5O3S/c1-8-10(9(2)23-13(20-8)21-14(22-23)27-3)4-5-12(25)26-6-11(24)19-7-15(16,17)18/h4-7H2,1-3H3,(H,19,24)
InChIKeyZYEKEWFCUZMVLM-UHFFFAOYSA-N
XLogP1.62
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-Oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8236108
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532767
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8783065
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823642
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8914472
[2-Oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8960222
[2-(Cyclopropylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972810
[2-(Cyclopentylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972814
[2-Oxo-2-(propan-2-ylamino)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972828
[2-(2-Methoxyethylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972837
[2-(Tert-butylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972838
[2-(Methylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972844

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 8858530) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is CSc1nc2nc(C)c(CCC(=O)OCC(=O)NCC(F)(F)F)c(C)n2n1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is ZYEKEWFCUZMVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O3S/c1-8-10(9(2)23-13(20-8)21-14(22-23)27-3)4-5-12(25)26-6-11(24)19-7-15(16,17)18/h4-7H2,1-3H3,(H,19,24).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 405.40 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 8858530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).