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

C23H18N6O3 — CID 57325784

IUPAC4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide
SMILESCOc1ccc(-n2nc3c(NC(=O)c4ccc(N)cc4)nc4ccccc4n3c2=O)cc1
InChIInChI=1S/C23H18N6O3/c1-32-17-12-10-16(11-13-17)29-23(31)28-19-5-3-2-4-18(19)25-20(21(28)27-29)26-22(30)14-6-8-15(24)9-7-14/h2-13H,24H2,1H3,(H,25,26,30)
InChIKeyFBYKFERGBCFEJR-UHFFFAOYSA-N
MW426.44 g/mol
LogP2.88
Rot. Bonds4

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

4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide (PubChem CID 57325784) has the molecular formula C23H18N6O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is 4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide.

Molecular Properties

Compound Name4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide
PubChem CID57325784
Molecular FormulaC23H18N6O3
Molecular Weight426.44 g/mol
Exact Mass426.14
IUPAC Name4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide
SMILESCOc1ccc(-n2nc3c(NC(=O)c4ccc(N)cc4)nc4ccccc4n3c2=O)cc1
InChIInChI=1S/C23H18N6O3/c1-32-17-12-10-16(11-13-17)29-23(31)28-19-5-3-2-4-18(19)25-20(21(28)27-29)26-22(30)14-6-8-15(24)9-7-14/h2-13H,24H2,1H3,(H,25,26,30)
InChIKeyFBYKFERGBCFEJR-UHFFFAOYSA-N
XLogP2.88
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide?
The IUPAC name of 4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide (CID 57325784) is 4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide.
What is the SMILES notation for 4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide?
The canonical SMILES for 4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide is COc1ccc(-n2nc3c(NC(=O)c4ccc(N)cc4)nc4ccccc4n3c2=O)cc1.
What is the InChIKey of 4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide?
The InChIKey is FBYKFERGBCFEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O3/c1-32-17-12-10-16(11-13-17)29-23(31)28-19-5-3-2-4-18(19)25-20(21(28)27-29)26-22(30)14-6-8-15(24)9-7-14/h2-13H,24H2,1H3,(H,25,26,30).
What are the key properties of 4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide?
4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide has a molecular weight of 426.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide is sourced from PubChem (CID 57325784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).