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

C13H8F3N5O5 — CID 11394627

IUPACethyl 8-nitro-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+](=O)[O-])cc3n2n1
InChIInChI=1S/C13H8F3N5O5/c1-2-26-12(23)9-18-10-11(22)17-6-3-5(13(14,15)16)7(21(24)25)4-8(6)20(10)19-9/h3-4H,2H2,1H3,(H,17,22)
InChIKeyOOBDJICWKJLCKX-UHFFFAOYSA-N
MW371.23 g/mol
LogP1.67
Rot. Bonds3

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

ethyl 8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (PubChem CID 11394627) has the molecular formula C13H8F3N5O5 and a molecular weight of 371.23 g/mol. Its IUPAC name is ethyl 8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
PubChem CID11394627
Molecular FormulaC13H8F3N5O5
Molecular Weight371.23 g/mol
Exact Mass371.05
IUPAC Nameethyl 8-nitro-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+](=O)[O-])cc3n2n1
InChIInChI=1S/C13H8F3N5O5/c1-2-26-12(23)9-18-10-11(22)17-6-3-5(13(14,15)16)7(21(24)25)4-8(6)20(10)19-9/h3-4H,2H2,1H3,(H,17,22)
InChIKeyOOBDJICWKJLCKX-UHFFFAOYSA-N
XLogP1.67
TPSA132.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

4-Oxo-7-trifluoromethyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 10685457
7-Nitro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 10754847
8-Amino-7-nitro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11150446
ethyl 4-oxo-8-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
CID 11269391
Ethyl 8-methyl-4-oxo-4,5-dihydro-1,2,4-triazolo[1,5-a]quinoxaline-2-carboxylate
CID 11514585
Ethyl 8-acetamido-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
CID 44405058
8-Acetylamino-7-nitro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11484359
4-Oxo-7-trifluoromethyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid ethyl ester
CID 10639794
8-Acetylamino-7-nitro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid ethyl ester
CID 11268396
8-Amino-4-oxo-7-trifluoromethyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11324434
8-Amino-7-nitro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid ethyl ester
CID 11324590
8-Amino-4-oxo-7-trifluoromethyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid ethyl ester
CID 11348404

Frequently Asked Questions

What is the IUPAC name of ethyl 8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (CID 11394627) is ethyl 8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 8-nitro-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+](=O)[O-])cc3n2n1.
What is the InChIKey of ethyl 8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The InChIKey is OOBDJICWKJLCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N5O5/c1-2-26-12(23)9-18-10-11(22)17-6-3-5(13(14,15)16)7(21(24)25)4-8(6)20(10)19-9/h3-4H,2H2,1H3,(H,17,22).
What are the key properties of ethyl 8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
ethyl 8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate has a molecular weight of 371.23 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 11394627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).