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

C15H8F3N5O3 — CID 11451327

IUPAC4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4cccc4)cc3n2n1
InChIInChI=1S/C15H8F3N5O3/c16-15(17,18)7-5-8-10(6-9(7)22-3-1-2-4-22)23-12(13(24)19-8)20-11(21-23)14(25)26/h1-6H,(H,19,24)(H,25,26)
InChIKeyVNLJSBJQMZYTFD-UHFFFAOYSA-N
MW363.26 g/mol
LogP2.08
Rot. Bonds2

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

4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (PubChem CID 11451327) has the molecular formula C15H8F3N5O3 and a molecular weight of 363.26 g/mol. Its IUPAC name is 4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
PubChem CID11451327
Molecular FormulaC15H8F3N5O3
Molecular Weight363.26 g/mol
Exact Mass363.06
IUPAC Name4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4cccc4)cc3n2n1
InChIInChI=1S/C15H8F3N5O3/c16-15(17,18)7-5-8-10(6-9(7)22-3-1-2-4-22)23-12(13(24)19-8)20-11(21-23)14(25)26/h1-6H,(H,19,24)(H,25,26)
InChIKeyVNLJSBJQMZYTFD-UHFFFAOYSA-N
XLogP2.08
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The IUPAC name of 4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (CID 11451327) is 4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The canonical SMILES for 4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is O=C(O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4cccc4)cc3n2n1.
What is the InChIKey of 4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The InChIKey is VNLJSBJQMZYTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N5O3/c16-15(17,18)7-5-8-10(6-9(7)22-3-1-2-4-22)23-12(13(24)19-8)20-11(21-23)14(25)26/h1-6H,(H,19,24)(H,25,26).
What are the key properties of 4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid has a molecular weight of 363.26 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 11451327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).