[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

C14H16F3N5O3S — CID 8823642

IUPAC[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
SMILESCSc1nc2nc(C)c(CC(=O)OCC(=O)NCC(F)(F)F)c(C)n2n1
InChIInChI=1S/C14H16F3N5O3S/c1-7-9(8(2)22-12(19-7)20-13(21-22)26-3)4-11(24)25-5-10(23)18-6-14(15,16)17/h4-6H2,1-3H3,(H,18,23)
InChIKeyRRSSQZLJXWKQRR-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.23
Rot. Bonds6

About [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

[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 (PubChem CID 8823642) has the molecular formula C14H16F3N5O3S and a molecular weight of 391.38 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID8823642
Molecular FormulaC14H16F3N5O3S
Molecular Weight391.38 g/mol
Exact Mass391.09
IUPAC Name[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
SMILESCSc1nc2nc(C)c(CC(=O)OCC(=O)NCC(F)(F)F)c(C)n2n1
InChIInChI=1S/C14H16F3N5O3S/c1-7-9(8(2)22-12(19-7)20-13(21-22)26-3)4-11(24)25-5-10(23)18-6-14(15,16)17/h4-6H2,1-3H3,(H,18,23)
InChIKeyRRSSQZLJXWKQRR-UHFFFAOYSA-N
XLogP1.23
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[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
[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-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 18161219
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18161590
[2-[[(1S)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 35387315
[2-[[(1R)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 35387318
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
CID 36280150
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2-methoxyethyl)acetamide
CID 45803914
[2-[1-Cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 45849397
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
CID 86979263
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 92826508
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 92826509

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CSc1nc2nc(C)c(CC(=O)OCC(=O)NCC(F)(F)F)c(C)n2n1.
What is the InChIKey of [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?
The InChIKey is RRSSQZLJXWKQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O3S/c1-7-9(8(2)22-12(19-7)20-13(21-22)26-3)4-11(24)25-5-10(23)18-6-14(15,16)17/h4-6H2,1-3H3,(H,18,23).
What are the key properties of [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?
[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 has a molecular weight of 391.38 g/mol, XLogP of 1.23, 6 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] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 8823642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).