4-oxo-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid

C13H12N4O3 — CID 58575281

IUPAC4-oxo-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid
SMILESCCCc1nnc2c(=O)[nH]c3cc(C(=O)O)ccc3n12
InChIInChI=1S/C13H12N4O3/c1-2-3-10-15-16-11-12(18)14-8-6-7(13(19)20)4-5-9(8)17(10)11/h4-6H,2-3H2,1H3,(H,14,18)(H,19,20)
InChIKeyNLODXAGFACMHMO-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.22
Rot. Bonds3

About 4-oxo-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid

4-oxo-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid (PubChem CID 58575281) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 4-oxo-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid.

Molecular Properties

Compound Name4-oxo-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid
PubChem CID58575281
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name4-oxo-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid
SMILESCCCc1nnc2c(=O)[nH]c3cc(C(=O)O)ccc3n12
InChIInChI=1S/C13H12N4O3/c1-2-3-10-15-16-11-12(18)14-8-6-7(13(19)20)4-5-9(8)17(10)11/h4-6H,2-3H2,1H3,(H,14,18)(H,19,20)
InChIKeyNLODXAGFACMHMO-UHFFFAOYSA-N
XLogP1.22
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid?
The IUPAC name of 4-oxo-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid (CID 58575281) is 4-oxo-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid.
What is the SMILES notation for 4-oxo-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid?
The canonical SMILES for 4-oxo-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid is CCCc1nnc2c(=O)[nH]c3cc(C(=O)O)ccc3n12.
What is the InChIKey of 4-oxo-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid?
The InChIKey is NLODXAGFACMHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-2-3-10-15-16-11-12(18)14-8-6-7(13(19)20)4-5-9(8)17(10)11/h4-6H,2-3H2,1H3,(H,14,18)(H,19,20).
What are the key properties of 4-oxo-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid?
4-oxo-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid is sourced from PubChem (CID 58575281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).