ethyl 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

C13H10F3N5O3 — CID 11348404

IUPACethyl 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(N)cc3n2n1
InChIInChI=1S/C13H10F3N5O3/c1-2-24-12(23)9-19-10-11(22)18-7-3-5(13(14,15)16)6(17)4-8(7)21(10)20-9/h3-4H,2,17H2,1H3,(H,18,22)
InChIKeyGBMMVXNZDSANAE-UHFFFAOYSA-N
MW341.25 g/mol
LogP1.35
Rot. Bonds2

About ethyl 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

ethyl 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (PubChem CID 11348404) has the molecular formula C13H10F3N5O3 and a molecular weight of 341.25 g/mol. Its IUPAC name is ethyl 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
PubChem CID11348404
Molecular FormulaC13H10F3N5O3
Molecular Weight341.25 g/mol
Exact Mass341.07
IUPAC Nameethyl 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(N)cc3n2n1
InChIInChI=1S/C13H10F3N5O3/c1-2-24-12(23)9-19-10-11(22)18-7-3-5(13(14,15)16)6(17)4-8(7)21(10)20-9/h3-4H,2,17H2,1H3,(H,18,22)
InChIKeyGBMMVXNZDSANAE-UHFFFAOYSA-N
XLogP1.35
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (CID 11348404) is ethyl 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate is CCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(N)cc3n2n1.
What is the InChIKey of ethyl 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The InChIKey is GBMMVXNZDSANAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5O3/c1-2-24-12(23)9-19-10-11(22)18-7-3-5(13(14,15)16)6(17)4-8(7)21(10)20-9/h3-4H,2,17H2,1H3,(H,18,22).
What are the key properties of ethyl 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
ethyl 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate has a molecular weight of 341.25 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 11348404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).