ethyl 8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

C18H12F3N5O4 — CID 11774447

IUPACethyl 8-(3-formylpyrrol-1-yl)-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(-n4ccc(C=O)c4)cc3n2n1
InChIInChI=1S/C18H12F3N5O4/c1-2-30-17(29)14-23-15-16(28)22-11-5-10(18(19,20)21)12(6-13(11)26(15)24-14)25-4-3-9(7-25)8-27/h3-8H,2H2,1H3,(H,22,28)
InChIKeyAAMJVMJIQRQTEE-UHFFFAOYSA-N
MW419.32 g/mol
LogP2.37
Rot. Bonds4

About ethyl 8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

ethyl 8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (PubChem CID 11774447) has the molecular formula C18H12F3N5O4 and a molecular weight of 419.32 g/mol. Its IUPAC name is ethyl 8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
PubChem CID11774447
Molecular FormulaC18H12F3N5O4
Molecular Weight419.32 g/mol
Exact Mass419.08
IUPAC Nameethyl 8-(3-formylpyrrol-1-yl)-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(-n4ccc(C=O)c4)cc3n2n1
InChIInChI=1S/C18H12F3N5O4/c1-2-30-17(29)14-23-15-16(28)22-11-5-10(18(19,20)21)12(6-13(11)26(15)24-14)25-4-3-9(7-25)8-27/h3-8H,2H2,1H3,(H,22,28)
InChIKeyAAMJVMJIQRQTEE-UHFFFAOYSA-N
XLogP2.37
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (CID 11774447) is ethyl 8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 8-(3-formylpyrrol-1-yl)-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(-n4ccc(C=O)c4)cc3n2n1.
What is the InChIKey of ethyl 8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The InChIKey is AAMJVMJIQRQTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O4/c1-2-30-17(29)14-23-15-16(28)22-11-5-10(18(19,20)21)12(6-13(11)26(15)24-14)25-4-3-9(7-25)8-27/h3-8H,2H2,1H3,(H,22,28).
What are the key properties of ethyl 8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
ethyl 8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate has a molecular weight of 419.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 11774447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).