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

C17H13F3N6O3 — CID 23295848

IUPACethyl 1-methyl-4-oxo-8-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4cncn4)cc3n2c1C
InChIInChI=1S/C17H13F3N6O3/c1-3-29-16(28)13-8(2)26-12-5-11(25-7-21-6-22-25)9(17(18,19)20)4-10(12)23-15(27)14(26)24-13/h4-7H,3H2,1-2H3,(H,23,27)
InChIKeySVNCLIKYORSMFB-UHFFFAOYSA-N
MW406.32 g/mol
LogP2.26
Rot. Bonds3

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

ethyl 1-methyl-4-oxo-8-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate (PubChem CID 23295848) has the molecular formula C17H13F3N6O3 and a molecular weight of 406.32 g/mol. Its IUPAC name is ethyl 1-methyl-4-oxo-8-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-oxo-8-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
PubChem CID23295848
Molecular FormulaC17H13F3N6O3
Molecular Weight406.32 g/mol
Exact Mass406.10
IUPAC Nameethyl 1-methyl-4-oxo-8-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4cncn4)cc3n2c1C
InChIInChI=1S/C17H13F3N6O3/c1-3-29-16(28)13-8(2)26-12-5-11(25-7-21-6-22-25)9(17(18,19)20)4-10(12)23-15(27)14(26)24-13/h4-7H,3H2,1-2H3,(H,23,27)
InChIKeySVNCLIKYORSMFB-UHFFFAOYSA-N
XLogP2.26
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-methyl-4-oxo-8-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate with MolForge

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Related Compounds

ethyl 8-chloro-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
CID 23206416
8-chloro-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
CID 23206427
[8-chloro-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxalin-2-yl] ethyl carbonate
CID 23206487
1-[8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethylphosphonic acid
CID 56607332
ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
CID 10062508
ethyl 3-(8-chloro-1-methyl-4-oxo-5H-imidazo[1,2-a]quinoxalin-2-yl)propanoate
CID 23206474
ethyl 6-nitro-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 18536756
ethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
CID 18369189
ethyl (1-methyl-4-oxo-5H-imidazo[1,2-a]quinoxalin-2-yl) carbonate
CID 23206472
ethyl 7-chloro-4-oxo-8-(1,2,4-triazol-4-yl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
CID 10570475
8-imidazol-1-yl-1-methyl-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
CID 18928142
ethyl 7-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyloxymethyl]imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
CID 18369255

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-oxo-8-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 1-methyl-4-oxo-8-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate (CID 23295848) is ethyl 1-methyl-4-oxo-8-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-oxo-8-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-oxo-8-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate is CCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4cncn4)cc3n2c1C.
What is the InChIKey of ethyl 1-methyl-4-oxo-8-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
The InChIKey is SVNCLIKYORSMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O3/c1-3-29-16(28)13-8(2)26-12-5-11(25-7-21-6-22-25)9(17(18,19)20)4-10(12)23-15(27)14(26)24-13/h4-7H,3H2,1-2H3,(H,23,27).
What are the key properties of ethyl 1-methyl-4-oxo-8-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
ethyl 1-methyl-4-oxo-8-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate has a molecular weight of 406.32 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-oxo-8-(1,2,4-triazol-1-yl)-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 23295848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).