4-amino-2-benzyl-7-(methylperoxymethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one

C18H17N5O3 — CID 88891224

IUPAC4-amino-2-benzyl-7-(methylperoxymethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
SMILESCOOCc1ccc2c(c1)nc(N)c1nn(Cc3ccccc3)c(=O)n12
InChIInChI=1S/C18H17N5O3/c1-25-26-11-13-7-8-15-14(9-13)20-16(19)17-21-22(18(24)23(15)17)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H2,19,20)
InChIKeyOEULGVSEPLKUOU-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.75
Rot. Bonds5

About 4-amino-2-benzyl-7-(methylperoxymethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one

4-amino-2-benzyl-7-(methylperoxymethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one (PubChem CID 88891224) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 4-amino-2-benzyl-7-(methylperoxymethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one.

Molecular Properties

Compound Name4-amino-2-benzyl-7-(methylperoxymethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
PubChem CID88891224
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name4-amino-2-benzyl-7-(methylperoxymethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
SMILESCOOCc1ccc2c(c1)nc(N)c1nn(Cc3ccccc3)c(=O)n12
InChIInChI=1S/C18H17N5O3/c1-25-26-11-13-7-8-15-14(9-13)20-16(19)17-21-22(18(24)23(15)17)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H2,19,20)
InChIKeyOEULGVSEPLKUOU-UHFFFAOYSA-N
XLogP1.75
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-amino-2-benzyl-7-(methylperoxymethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-benzyl-7-(methylperoxymethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one?
The IUPAC name of 4-amino-2-benzyl-7-(methylperoxymethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one (CID 88891224) is 4-amino-2-benzyl-7-(methylperoxymethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one.
What is the SMILES notation for 4-amino-2-benzyl-7-(methylperoxymethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one?
The canonical SMILES for 4-amino-2-benzyl-7-(methylperoxymethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one is COOCc1ccc2c(c1)nc(N)c1nn(Cc3ccccc3)c(=O)n12.
What is the InChIKey of 4-amino-2-benzyl-7-(methylperoxymethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one?
The InChIKey is OEULGVSEPLKUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-25-26-11-13-7-8-15-14(9-13)20-16(19)17-21-22(18(24)23(15)17)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H2,19,20).
What are the key properties of 4-amino-2-benzyl-7-(methylperoxymethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one?
4-amino-2-benzyl-7-(methylperoxymethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one has a molecular weight of 351.37 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-benzyl-7-(methylperoxymethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one is sourced from PubChem (CID 88891224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).