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

C11H10F3N5O3 — CID 8661805

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCC(=O)NCC(F)(F)F)nn12
InChIInChI=1S/C11H10F3N5O3/c1-6-2-3-15-10-17-8(18-19(6)10)9(21)22-4-7(20)16-5-11(12,13)14/h2-3H,4-5H2,1H3,(H,16,20)
InChIKeyPGXKTWIMJDKRMX-UHFFFAOYSA-N
MW317.23 g/mol
LogP0.27
Rot. Bonds4

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

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 8661805) has the molecular formula C11H10F3N5O3 and a molecular weight of 317.23 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID8661805
Molecular FormulaC11H10F3N5O3
Molecular Weight317.23 g/mol
Exact Mass317.07
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCC(=O)NCC(F)(F)F)nn12
InChIInChI=1S/C11H10F3N5O3/c1-6-2-3-15-10-17-8(18-19(6)10)9(21)22-4-7(20)16-5-11(12,13)14/h2-3H,4-5H2,1H3,(H,16,20)
InChIKeyPGXKTWIMJDKRMX-UHFFFAOYSA-N
XLogP0.27
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-Oxo-2-(prop-2-enylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2392420
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 16305639
[2-[Bis(2-methylpropyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2410771
[2-[(4-Methylcyclohexyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9508252
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 16304458
[2-Oxo-2-(prop-2-enylcarbamoylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2482804
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9268064
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2659110
7-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7174590
Methyl 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 16787871
[1-(Difluoromethyl)imidazol-2-yl]methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 17447195
[4-Amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 32208801

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 8661805) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccnc2nc(C(=O)OCC(=O)NCC(F)(F)F)nn12.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is PGXKTWIMJDKRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5O3/c1-6-2-3-15-10-17-8(18-19(6)10)9(21)22-4-7(20)16-5-11(12,13)14/h2-3H,4-5H2,1H3,(H,16,20).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 317.23 g/mol, XLogP of 0.27, 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] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 8661805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).