[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C15H10F3N5O3 — CID 8661896

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCC(=O)Nc3ccc(F)c(F)c3F)nn12
InChIInChI=1S/C15H10F3N5O3/c1-7-4-5-19-15-21-13(22-23(7)15)14(25)26-6-10(24)20-9-3-2-8(16)11(17)12(9)18/h2-5H,6H2,1H3,(H,20,24)
InChIKeyNLTSZSJOZVKMBZ-UHFFFAOYSA-N
MW365.27 g/mol
LogP1.65
Rot. Bonds4

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 8661896) has the molecular formula C15H10F3N5O3 and a molecular weight of 365.27 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID8661896
Molecular FormulaC15H10F3N5O3
Molecular Weight365.27 g/mol
Exact Mass365.07
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCC(=O)Nc3ccc(F)c(F)c3F)nn12
InChIInChI=1S/C15H10F3N5O3/c1-7-4-5-19-15-21-13(22-23(7)15)14(25)26-6-10(24)20-9-3-2-8(16)11(17)12(9)18/h2-5H,6H2,1H3,(H,20,24)
InChIKeyNLTSZSJOZVKMBZ-UHFFFAOYSA-N
XLogP1.65
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2508579
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 4040230
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7953816
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 55379142
[2-(2,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 4690962
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2479734
N-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 47143299
cyanomethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 29169569
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8661828
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 55419413
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8661797
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7918811

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 8661896) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccnc2nc(C(=O)OCC(=O)Nc3ccc(F)c(F)c3F)nn12.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is NLTSZSJOZVKMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N5O3/c1-7-4-5-19-15-21-13(22-23(7)15)14(25)26-6-10(24)20-9-3-2-8(16)11(17)12(9)18/h2-5H,6H2,1H3,(H,20,24).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 365.27 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 8661896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).