1-[2-ethoxycarbonyl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl]pyrrole-3-carboxylic acid

C18H12F3N5O5 — CID 11419149

IUPAC1-[2-ethoxycarbonyl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl]pyrrole-3-carboxylic acid
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(C(=O)O)c4)cc3n2n1
InChIInChI=1S/C18H12F3N5O5/c1-2-31-17(30)13-23-14-15(27)22-10-5-9(18(19,20)21)11(6-12(10)26(14)24-13)25-4-3-8(7-25)16(28)29/h3-7H,2H2,1H3,(H,22,27)(H,28,29)
InChIKeyKYOPMIWBLBJLFB-UHFFFAOYSA-N
MW435.32 g/mol
LogP2.26
Rot. Bonds4

About 1-[2-ethoxycarbonyl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl]pyrrole-3-carboxylic acid

1-[2-ethoxycarbonyl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl]pyrrole-3-carboxylic acid (PubChem CID 11419149) has the molecular formula C18H12F3N5O5 and a molecular weight of 435.32 g/mol. Its IUPAC name is 1-[2-ethoxycarbonyl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-ethoxycarbonyl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl]pyrrole-3-carboxylic acid
PubChem CID11419149
Molecular FormulaC18H12F3N5O5
Molecular Weight435.32 g/mol
Exact Mass435.08
IUPAC Name1-[2-ethoxycarbonyl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl]pyrrole-3-carboxylic acid
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(C(=O)O)c4)cc3n2n1
InChIInChI=1S/C18H12F3N5O5/c1-2-31-17(30)13-23-14-15(27)22-10-5-9(18(19,20)21)11(6-12(10)26(14)24-13)25-4-3-8(7-25)16(28)29/h3-7H,2H2,1H3,(H,22,27)(H,28,29)
InChIKeyKYOPMIWBLBJLFB-UHFFFAOYSA-N
XLogP2.26
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethoxycarbonyl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-ethoxycarbonyl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl]pyrrole-3-carboxylic acid (CID 11419149) is 1-[2-ethoxycarbonyl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-ethoxycarbonyl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-ethoxycarbonyl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl]pyrrole-3-carboxylic acid is CCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(C(=O)O)c4)cc3n2n1.
What is the InChIKey of 1-[2-ethoxycarbonyl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl]pyrrole-3-carboxylic acid?
The InChIKey is KYOPMIWBLBJLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O5/c1-2-31-17(30)13-23-14-15(27)22-10-5-9(18(19,20)21)11(6-12(10)26(14)24-13)25-4-3-8(7-25)16(28)29/h3-7H,2H2,1H3,(H,22,27)(H,28,29).
What are the key properties of 1-[2-ethoxycarbonyl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl]pyrrole-3-carboxylic acid?
1-[2-ethoxycarbonyl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl]pyrrole-3-carboxylic acid has a molecular weight of 435.32 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethoxycarbonyl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 11419149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).