N-[2-(4-nitrophenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide

C29H20N6O4 — CID 11533655

IUPACN-[2-(4-nitrophenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide
SMILESO=C(Nc1nc2ccccc2n2c(=O)n(-c3ccc([N+](=O)[O-])cc3)nc12)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H20N6O4/c36-28(25(19-9-3-1-4-10-19)20-11-5-2-6-12-20)31-26-27-32-34(21-15-17-22(18-16-21)35(38)39)29(37)33(27)24-14-8-7-13-23(24)30-26/h1-18,25H,(H,30,31,36)
InChIKeyHPSBXFMFCLRLTO-UHFFFAOYSA-N
MW516.52 g/mol
LogP4.71
Rot. Bonds6

About N-[2-(4-nitrophenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide

N-[2-(4-nitrophenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide (PubChem CID 11533655) has the molecular formula C29H20N6O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-[2-(4-nitrophenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[2-(4-nitrophenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide
PubChem CID11533655
Molecular FormulaC29H20N6O4
Molecular Weight516.52 g/mol
Exact Mass516.15
IUPAC NameN-[2-(4-nitrophenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide
SMILESO=C(Nc1nc2ccccc2n2c(=O)n(-c3ccc([N+](=O)[O-])cc3)nc12)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H20N6O4/c36-28(25(19-9-3-1-4-10-19)20-11-5-2-6-12-20)31-26-27-32-34(21-15-17-22(18-16-21)35(38)39)29(37)33(27)24-14-8-7-13-23(24)30-26/h1-18,25H,(H,30,31,36)
InChIKeyHPSBXFMFCLRLTO-UHFFFAOYSA-N
XLogP4.71
TPSA124.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitrophenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide?
The IUPAC name of N-[2-(4-nitrophenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide (CID 11533655) is N-[2-(4-nitrophenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[2-(4-nitrophenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide?
The canonical SMILES for N-[2-(4-nitrophenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide is O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccc([N+](=O)[O-])cc3)nc12)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[2-(4-nitrophenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide?
The InChIKey is HPSBXFMFCLRLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N6O4/c36-28(25(19-9-3-1-4-10-19)20-11-5-2-6-12-20)31-26-27-32-34(21-15-17-22(18-16-21)35(38)39)29(37)33(27)24-14-8-7-13-23(24)30-26/h1-18,25H,(H,30,31,36).
What are the key properties of N-[2-(4-nitrophenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide?
N-[2-(4-nitrophenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide has a molecular weight of 516.52 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitrophenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 11533655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).