[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C12H12F3N5O3 — CID 2659110

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)NCC(F)(F)F)nc2n1
InChIInChI=1S/C12H12F3N5O3/c1-6-3-7(2)20-11(17-6)18-9(19-20)10(22)23-4-8(21)16-5-12(13,14)15/h3H,4-5H2,1-2H3,(H,16,21)
InChIKeyGCJRDNWAPFGYQQ-UHFFFAOYSA-N
MW331.25 g/mol
LogP0.58
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2659110) has the molecular formula C12H12F3N5O3 and a molecular weight of 331.25 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2659110
Molecular FormulaC12H12F3N5O3
Molecular Weight331.25 g/mol
Exact Mass331.09
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)NCC(F)(F)F)nc2n1
InChIInChI=1S/C12H12F3N5O3/c1-6-3-7(2)20-11(17-6)18-9(19-20)10(22)23-4-8(21)16-5-12(13,14)15/h3H,4-5H2,1-2H3,(H,16,21)
InChIKeyGCJRDNWAPFGYQQ-UHFFFAOYSA-N
XLogP0.58
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-Oxo-2-(prop-2-enylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2392420
Methyl 5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 646869
[2-(Azetidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2541003
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2659053
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 16538511
(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-morpholin-4-yl-methanone
CID 644641
[2-Oxo-2-(prop-2-enylcarbamoylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2482804
[2-[Bis(2-methylpropyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2472660
[2-(Cyclohexylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2659047
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7042379
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 16538507
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 24980839

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2659110) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)NCC(F)(F)F)nc2n1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is GCJRDNWAPFGYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O3/c1-6-3-7(2)20-11(17-6)18-9(19-20)10(22)23-4-8(21)16-5-12(13,14)15/h3H,4-5H2,1-2H3,(H,16,21).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 331.25 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2659110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).