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

C16H8F3N5O4 — CID 11223047

IUPAC8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESO=Cc1ccn(-c2cc3c(cc2C(F)(F)F)[nH]c(=O)c2nc(C(=O)O)nn23)c1
InChIInChI=1S/C16H8F3N5O4/c17-16(18,19)8-3-9-11(4-10(8)23-2-1-7(5-23)6-25)24-13(14(26)20-9)21-12(22-24)15(27)28/h1-6H,(H,20,26)(H,27,28)
InChIKeySRPLKMMNSQTNBQ-UHFFFAOYSA-N
MW391.27 g/mol
LogP1.89
Rot. Bonds3

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

8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (PubChem CID 11223047) has the molecular formula C16H8F3N5O4 and a molecular weight of 391.27 g/mol. Its IUPAC name is 8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
PubChem CID11223047
Molecular FormulaC16H8F3N5O4
Molecular Weight391.27 g/mol
Exact Mass391.05
IUPAC Name8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESO=Cc1ccn(-c2cc3c(cc2C(F)(F)F)[nH]c(=O)c2nc(C(=O)O)nn23)c1
InChIInChI=1S/C16H8F3N5O4/c17-16(18,19)8-3-9-11(4-10(8)23-2-1-7(5-23)6-25)24-13(14(26)20-9)21-12(22-24)15(27)28/h1-6H,(H,20,26)(H,27,28)
InChIKeySRPLKMMNSQTNBQ-UHFFFAOYSA-N
XLogP1.89
TPSA122.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The IUPAC name of 8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (CID 11223047) is 8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The canonical SMILES for 8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is O=Cc1ccn(-c2cc3c(cc2C(F)(F)F)[nH]c(=O)c2nc(C(=O)O)nn23)c1.
What is the InChIKey of 8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The InChIKey is SRPLKMMNSQTNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N5O4/c17-16(18,19)8-3-9-11(4-10(8)23-2-1-7(5-23)6-25)24-13(14(26)20-9)21-12(22-24)15(27)28/h1-6H,(H,20,26)(H,27,28).
What are the key properties of 8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid has a molecular weight of 391.27 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-formylpyrrol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 11223047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).