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

C23H18N6O3 — CID 11524705

IUPACN-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide
SMILESCOc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4c(N)cccc4n3c2=O)cc1
InChIInChI=1S/C23H18N6O3/c1-32-16-12-10-15(11-13-16)29-23(31)28-18-9-5-8-17(24)19(18)25-20(21(28)27-29)26-22(30)14-6-3-2-4-7-14/h2-13H,24H2,1H3,(H,25,26,30)
InChIKeyJCJKDJKCTJXHPY-UHFFFAOYSA-N
MW426.44 g/mol
LogP2.88
Rot. Bonds4

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

N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide (PubChem CID 11524705) has the molecular formula C23H18N6O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide.

Molecular Properties

Compound NameN-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide
PubChem CID11524705
Molecular FormulaC23H18N6O3
Molecular Weight426.44 g/mol
Exact Mass426.14
IUPAC NameN-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide
SMILESCOc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4c(N)cccc4n3c2=O)cc1
InChIInChI=1S/C23H18N6O3/c1-32-16-12-10-15(11-13-16)29-23(31)28-18-9-5-8-17(24)19(18)25-20(21(28)27-29)26-22(30)14-6-3-2-4-7-14/h2-13H,24H2,1H3,(H,25,26,30)
InChIKeyJCJKDJKCTJXHPY-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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Related Compounds

CID 11663932
CID 11663932
CID 23656936
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CID 162661385
CID 162661385
CID 10741090
CID 10741090
CID 11290216
CID 11290216
CID 11511703
CID 11511703
CID 11526947
CID 11526947
CID 11533636
CID 11533636
CID 11560605
CID 11560605
CID 11569849
CID 11569849
CID 11595710
CID 11595710
CID 11602711
CID 11602711

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide?
The IUPAC name of N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide (CID 11524705) is N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide.
What is the SMILES notation for N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide?
The canonical SMILES for N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide is COc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4c(N)cccc4n3c2=O)cc1.
What is the InChIKey of N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide?
The InChIKey is JCJKDJKCTJXHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O3/c1-32-16-12-10-15(11-13-16)29-23(31)28-18-9-5-8-17(24)19(18)25-20(21(28)27-29)26-22(30)14-6-3-2-4-7-14/h2-13H,24H2,1H3,(H,25,26,30).
What are the key properties of N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide?
N-[6-amino-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 N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide is sourced from PubChem (CID 11524705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).