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

C16H11F3N6O3 — CID 11246323

IUPACethyl 8-imidazol-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(-n4ccnc4)cc3n2n1
InChIInChI=1S/C16H11F3N6O3/c1-2-28-15(27)12-22-13-14(26)21-9-5-8(16(17,18)19)10(24-4-3-20-7-24)6-11(9)25(13)23-12/h3-7H,2H2,1H3,(H,21,26)
InChIKeyYWKYNUHGGDTCRD-UHFFFAOYSA-N
MW392.30 g/mol
LogP1.95
Rot. Bonds3

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

ethyl 8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (PubChem CID 11246323) has the molecular formula C16H11F3N6O3 and a molecular weight of 392.30 g/mol. Its IUPAC name is ethyl 8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
PubChem CID11246323
Molecular FormulaC16H11F3N6O3
Molecular Weight392.30 g/mol
Exact Mass392.08
IUPAC Nameethyl 8-imidazol-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(-n4ccnc4)cc3n2n1
InChIInChI=1S/C16H11F3N6O3/c1-2-28-15(27)12-22-13-14(26)21-9-5-8(16(17,18)19)10(24-4-3-20-7-24)6-11(9)25(13)23-12/h3-7H,2H2,1H3,(H,21,26)
InChIKeyYWKYNUHGGDTCRD-UHFFFAOYSA-N
XLogP1.95
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (CID 11246323) is ethyl 8-imidazol-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-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 8-imidazol-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(-n4ccnc4)cc3n2n1.
What is the InChIKey of ethyl 8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The InChIKey is YWKYNUHGGDTCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N6O3/c1-2-28-15(27)12-22-13-14(26)21-9-5-8(16(17,18)19)10(24-4-3-20-7-24)6-11(9)25(13)23-12/h3-7H,2H2,1H3,(H,21,26).
What are the key properties of ethyl 8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
ethyl 8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate has a molecular weight of 392.30 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 11246323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).