[4-(1,4-dioxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)phenyl] acetate

C17H12N4O4 — CID 11163483

IUPAC[4-(1,4-dioxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIInChI=1S/C17H12N4O4/c1-10(22)25-12-8-6-11(7-9-12)21-17(24)20-14-5-3-2-4-13(14)18-16(23)15(20)19-21/h2-9H,1H3,(H,18,23)
InChIKeyTZTWHGNQXQXGGR-UHFFFAOYSA-N
MW336.31 g/mol
LogP1.25
Rot. Bonds2

About [4-(1,4-dioxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)phenyl] acetate

[4-(1,4-dioxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)phenyl] acetate (PubChem CID 11163483) has the molecular formula C17H12N4O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is [4-(1,4-dioxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(1,4-dioxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)phenyl] acetate
PubChem CID11163483
Molecular FormulaC17H12N4O4
Molecular Weight336.31 g/mol
Exact Mass336.09
IUPAC Name[4-(1,4-dioxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIInChI=1S/C17H12N4O4/c1-10(22)25-12-8-6-11(7-9-12)21-17(24)20-14-5-3-2-4-13(14)18-16(23)15(20)19-21/h2-9H,1H3,(H,18,23)
InChIKeyTZTWHGNQXQXGGR-UHFFFAOYSA-N
XLogP1.25
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Hydroxy-phenyl)-2H,5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
CID 10040075
2-(4-Methoxy-phenyl)-2H,5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
CID 10040914
4-amino-2-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1(2H)-one
CID 10709852
1-(4-Methoxy-phenyl)-3-(1-oxo-2-phenyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-urea
CID 10741090
2-(4-Ethoxy-phenyl)-2H,5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
CID 11163042
4-Amino-2-(4-ethoxy-phenyl)-2H-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
CID 11244144
6-Amino-2-(4-methoxy-phenyl)-2H,5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
CID 11267262
4,6-Diamino-2-(4-methoxy-phenyl)-2H-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
CID 11290216
2-(4-methoxyphenyl)-6-nitro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4(2H,5H)-dione
CID 11348760
N-(6-amino-2-(4-methoxyphenyl)-1-oxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)acetamide
CID 11595710
4-Acetamido-2-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazolo[4,3-a]quinoxalin-1-one
CID 11602711
2-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]acetamide
CID 57325783

Frequently Asked Questions

What is the IUPAC name of [4-(1,4-dioxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)phenyl] acetate?
The IUPAC name of [4-(1,4-dioxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)phenyl] acetate (CID 11163483) is [4-(1,4-dioxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(1,4-dioxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)phenyl] acetate?
The canonical SMILES for [4-(1,4-dioxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)phenyl] acetate is CC(=O)Oc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1.
What is the InChIKey of [4-(1,4-dioxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)phenyl] acetate?
The InChIKey is TZTWHGNQXQXGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O4/c1-10(22)25-12-8-6-11(7-9-12)21-17(24)20-14-5-3-2-4-13(14)18-16(23)15(20)19-21/h2-9H,1H3,(H,18,23).
What are the key properties of [4-(1,4-dioxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)phenyl] acetate?
[4-(1,4-dioxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)phenyl] acetate has a molecular weight of 336.31 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,4-dioxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)phenyl] acetate is sourced from PubChem (CID 11163483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).