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

C17H12F3N5O3 — CID 11406664

IUPACethyl 4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4cccc4)cc3n2n1
InChIInChI=1S/C17H12F3N5O3/c1-2-28-16(27)13-22-14-15(26)21-10-7-9(17(18,19)20)11(24-5-3-4-6-24)8-12(10)25(14)23-13/h3-8H,2H2,1H3,(H,21,26)
InChIKeyNTAKTFDHQMNYGZ-UHFFFAOYSA-N
MW391.31 g/mol
LogP2.56
Rot. Bonds3

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

ethyl 4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (PubChem CID 11406664) has the molecular formula C17H12F3N5O3 and a molecular weight of 391.31 g/mol. Its IUPAC name is ethyl 4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
PubChem CID11406664
Molecular FormulaC17H12F3N5O3
Molecular Weight391.31 g/mol
Exact Mass391.09
IUPAC Nameethyl 4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4cccc4)cc3n2n1
InChIInChI=1S/C17H12F3N5O3/c1-2-28-16(27)13-22-14-15(26)21-10-7-9(17(18,19)20)11(24-5-3-4-6-24)8-12(10)25(14)23-13/h3-8H,2H2,1H3,(H,21,26)
InChIKeyNTAKTFDHQMNYGZ-UHFFFAOYSA-N
XLogP2.56
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (CID 11406664) is ethyl 4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 4-oxo-8-pyrrol-1-yl-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(-n4cccc4)cc3n2n1.
What is the InChIKey of ethyl 4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The InChIKey is NTAKTFDHQMNYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O3/c1-2-28-16(27)13-22-14-15(26)21-10-7-9(17(18,19)20)11(24-5-3-4-6-24)8-12(10)25(14)23-13/h3-8H,2H2,1H3,(H,21,26).
What are the key properties of ethyl 4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
ethyl 4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate has a molecular weight of 391.31 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 11406664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).