[2-[(4-amino-1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)amino]-2-oxo-1-phenylethyl] acetate

C25H20N6O4 — CID 11155585

IUPAC[2-[(4-amino-1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)amino]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)OC(C(=O)Nc1cccc2c1nc(N)c1nn(-c3ccccc3)c(=O)n12)c1ccccc1
InChIInChI=1S/C25H20N6O4/c1-15(32)35-21(16-9-4-2-5-10-16)24(33)27-18-13-8-14-19-20(18)28-22(26)23-29-31(25(34)30(19)23)17-11-6-3-7-12-17/h2-14,21H,1H3,(H2,26,28)(H,27,33)
InChIKeyWZEKQZMGXPQUFJ-UHFFFAOYSA-N
MW468.47 g/mol
LogP2.86
Rot. Bonds5

About [2-[(4-amino-1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)amino]-2-oxo-1-phenylethyl] acetate

[2-[(4-amino-1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)amino]-2-oxo-1-phenylethyl] acetate (PubChem CID 11155585) has the molecular formula C25H20N6O4 and a molecular weight of 468.47 g/mol. Its IUPAC name is [2-[(4-amino-1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)amino]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

Compound Name[2-[(4-amino-1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)amino]-2-oxo-1-phenylethyl] acetate
PubChem CID11155585
Molecular FormulaC25H20N6O4
Molecular Weight468.47 g/mol
Exact Mass468.15
IUPAC Name[2-[(4-amino-1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)amino]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)OC(C(=O)Nc1cccc2c1nc(N)c1nn(-c3ccccc3)c(=O)n12)c1ccccc1
InChIInChI=1S/C25H20N6O4/c1-15(32)35-21(16-9-4-2-5-10-16)24(33)27-18-13-8-14-19-20(18)28-22(26)23-29-31(25(34)30(19)23)17-11-6-3-7-12-17/h2-14,21H,1H3,(H2,26,28)(H,27,33)
InChIKeyWZEKQZMGXPQUFJ-UHFFFAOYSA-N
XLogP2.86
TPSA133.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-amino-1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)amino]-2-oxo-1-phenylethyl] acetate?
The IUPAC name of [2-[(4-amino-1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)amino]-2-oxo-1-phenylethyl] acetate (CID 11155585) is [2-[(4-amino-1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)amino]-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for [2-[(4-amino-1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)amino]-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for [2-[(4-amino-1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)amino]-2-oxo-1-phenylethyl] acetate is CC(=O)OC(C(=O)Nc1cccc2c1nc(N)c1nn(-c3ccccc3)c(=O)n12)c1ccccc1.
What is the InChIKey of [2-[(4-amino-1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)amino]-2-oxo-1-phenylethyl] acetate?
The InChIKey is WZEKQZMGXPQUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O4/c1-15(32)35-21(16-9-4-2-5-10-16)24(33)27-18-13-8-14-19-20(18)28-22(26)23-29-31(25(34)30(19)23)17-11-6-3-7-12-17/h2-14,21H,1H3,(H2,26,28)(H,27,33).
What are the key properties of [2-[(4-amino-1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)amino]-2-oxo-1-phenylethyl] acetate?
[2-[(4-amino-1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)amino]-2-oxo-1-phenylethyl] acetate has a molecular weight of 468.47 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-amino-1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)amino]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 11155585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).