N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide

C23H16N6O5 — CID 11655441

IUPACN-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide
SMILESCOc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1
InChIInChI=1S/C23H16N6O5/c1-34-16-12-10-15(11-13-16)28-23(31)27-17-8-5-9-18(29(32)33)19(17)24-20(21(27)26-28)25-22(30)14-6-3-2-4-7-14/h2-13H,1H3,(H,24,25,30)
InChIKeyWRQSPUBXUINRNJ-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.20
Rot. Bonds5

About N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide

N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide (PubChem CID 11655441) has the molecular formula C23H16N6O5 and a molecular weight of 456.42 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide
PubChem CID11655441
Molecular FormulaC23H16N6O5
Molecular Weight456.42 g/mol
Exact Mass456.12
IUPAC NameN-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide
SMILESCOc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1
InChIInChI=1S/C23H16N6O5/c1-34-16-12-10-15(11-13-16)28-23(31)27-17-8-5-9-18(29(32)33)19(17)24-20(21(27)26-28)25-22(30)14-6-3-2-4-7-14/h2-13H,1H3,(H,24,25,30)
InChIKeyWRQSPUBXUINRNJ-UHFFFAOYSA-N
XLogP3.20
TPSA133.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-Amino-4-benzamido-1,2-dihydro-2-(4-methoxyphenyl)-1,2,4-triazolo[4,3-a]quinoxalin-1-one
CID 11524705
N-(2-(4-methoxyphenyl)-6-nitro-1-oxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-2,2-diphenylacetamide
CID 11663932
N-(2-(4-methoxyphenyl)-1-oxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-2,2-diphenylacetamide
CID 11511703
N-benzoyl-N-(2-(4-methoxyphenyl)-6-nitro-1-oxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzamide
CID 11526947
N-benzoyl-N-[2-(4-methoxy-phenyl)-1-oxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-benzamide
CID 11533636
4-Benzamido-2-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazolo[4,3-a]quinoxalin-1-one
CID 11560605
6-Amino-1,2-dihydro-2-(methoxyphenyl)-4-diphenylacetamido-1,2,4-triazolo[4,3-a]quinoxalin-1-one
CID 11569849
4-amino-2-(4-methoxyphenyl)-6-nitro-[1,2,4]triazolo[4,3-a]quinoxalin-1(2H)-one
CID 11772535
4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide
CID 57325784
Methyl 4-((2-(4-methoxyphenyl)-1-oxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)carbamoyl)benzoate
CID 44586053
N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]acetamide
CID 11618130
4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide;2,2,2-trifluoroacetic acid
CID 57326137

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide?
The IUPAC name of N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide (CID 11655441) is N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide is COc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide?
The InChIKey is WRQSPUBXUINRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6O5/c1-34-16-12-10-15(11-13-16)28-23(31)27-17-8-5-9-18(29(32)33)19(17)24-20(21(27)26-28)25-22(30)14-6-3-2-4-7-14/h2-13H,1H3,(H,24,25,30).
What are the key properties of N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide?
N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide has a molecular weight of 456.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide is sourced from PubChem (CID 11655441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).