2-(4-methoxyphenyl)-6-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione

C16H11N5O5 — CID 11348760

IUPAC2-(4-methoxyphenyl)-6-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
SMILESCOc1ccc(-n2nc3c(=O)[nH]c4c([N+](=O)[O-])cccc4n3c2=O)cc1
InChIInChI=1S/C16H11N5O5/c1-26-10-7-5-9(6-8-10)20-16(23)19-11-3-2-4-12(21(24)25)13(11)17-15(22)14(19)18-20/h2-8H,1H3,(H,17,22)
InChIKeyUGJOYDSLQDTUGS-UHFFFAOYSA-N
MW353.29 g/mol
LogP1.24
Rot. Bonds3

About 2-(4-methoxyphenyl)-6-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione

2-(4-methoxyphenyl)-6-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione (PubChem CID 11348760) has the molecular formula C16H11N5O5 and a molecular weight of 353.29 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-6-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-6-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
PubChem CID11348760
Molecular FormulaC16H11N5O5
Molecular Weight353.29 g/mol
Exact Mass353.08
IUPAC Name2-(4-methoxyphenyl)-6-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
SMILESCOc1ccc(-n2nc3c(=O)[nH]c4c([N+](=O)[O-])cccc4n3c2=O)cc1
InChIInChI=1S/C16H11N5O5/c1-26-10-7-5-9(6-8-10)20-16(23)19-11-3-2-4-12(21(24)25)13(11)17-15(22)14(19)18-20/h2-8H,1H3,(H,17,22)
InChIKeyUGJOYDSLQDTUGS-UHFFFAOYSA-N
XLogP1.24
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 51.24
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'}

Analyze 2-(4-methoxyphenyl)-6-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione 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 2-(4-methoxyphenyl)-6-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione?
The IUPAC name of 2-(4-methoxyphenyl)-6-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione (CID 11348760) is 2-(4-methoxyphenyl)-6-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione.
What is the SMILES notation for 2-(4-methoxyphenyl)-6-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione?
The canonical SMILES for 2-(4-methoxyphenyl)-6-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione is COc1ccc(-n2nc3c(=O)[nH]c4c([N+](=O)[O-])cccc4n3c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-6-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione?
The InChIKey is UGJOYDSLQDTUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O5/c1-26-10-7-5-9(6-8-10)20-16(23)19-11-3-2-4-12(21(24)25)13(11)17-15(22)14(19)18-20/h2-8H,1H3,(H,17,22).
What are the key properties of 2-(4-methoxyphenyl)-6-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione?
2-(4-methoxyphenyl)-6-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione has a molecular weight of 353.29 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-6-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione is sourced from PubChem (CID 11348760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).