4,6-diamino-2-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one

C16H14N6O2 — CID 11290216

IUPAC4,6-diamino-2-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
SMILESCOc1ccc(-n2nc3c(N)nc4c(N)cccc4n3c2=O)cc1
InChIInChI=1S/C16H14N6O2/c1-24-10-7-5-9(6-8-10)22-16(23)21-12-4-2-3-11(17)13(12)19-14(18)15(21)20-22/h2-8H,17H2,1H3,(H2,18,19)
InChIKeyJNRCICWEAQCTEH-UHFFFAOYSA-N
MW322.33 g/mol
LogP1.21
Rot. Bonds2

About 4,6-diamino-2-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one

4,6-diamino-2-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one (PubChem CID 11290216) has the molecular formula C16H14N6O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 4,6-diamino-2-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one.

Molecular Properties

Compound Name4,6-diamino-2-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
PubChem CID11290216
Molecular FormulaC16H14N6O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name4,6-diamino-2-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
SMILESCOc1ccc(-n2nc3c(N)nc4c(N)cccc4n3c2=O)cc1
InChIInChI=1S/C16H14N6O2/c1-24-10-7-5-9(6-8-10)22-16(23)21-12-4-2-3-11(17)13(12)19-14(18)15(21)20-22/h2-8H,17H2,1H3,(H2,18,19)
InChIKeyJNRCICWEAQCTEH-UHFFFAOYSA-N
XLogP1.21
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,6-diamino-2-(4-methoxyphenyl)-[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 4,6-diamino-2-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one?
The IUPAC name of 4,6-diamino-2-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one (CID 11290216) is 4,6-diamino-2-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one.
What is the SMILES notation for 4,6-diamino-2-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one?
The canonical SMILES for 4,6-diamino-2-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one is COc1ccc(-n2nc3c(N)nc4c(N)cccc4n3c2=O)cc1.
What is the InChIKey of 4,6-diamino-2-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one?
The InChIKey is JNRCICWEAQCTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2/c1-24-10-7-5-9(6-8-10)22-16(23)21-12-4-2-3-11(17)13(12)19-14(18)15(21)20-22/h2-8H,17H2,1H3,(H2,18,19).
What are the key properties of 4,6-diamino-2-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one?
4,6-diamino-2-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one has a molecular weight of 322.33 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diamino-2-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one is sourced from PubChem (CID 11290216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).