Triaziquone

C₁₂H₁₃N₃O₂ — CID 6235

About Triaziquone

Triaziquone (PubChem CID 6235) has the molecular formula C₁₂H₁₃N₃O₂ and a molecular weight of 231.25 g/mol. Its IUPAC name is 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: Triaziquone
• PubChem CID: 6235
• Molecular Formula: C₁₂H₁₃N₃O₂
• Molecular Weight: 231.25 g/mol
• Exact Mass: 231.10
• IUPAC Name: 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
• SMILES: O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
• InChI: InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2
• InChIKey: PXSOHRWMIRDKMP-UHFFFAOYSA-N
• XLogP: -0.82
• TPSA: 43.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	231.25
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Triaziquone?

The IUPAC name of Triaziquone (CID 6235) is 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for Triaziquone?

The canonical SMILES for Triaziquone is O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.

What is the InChIKey of Triaziquone?

The InChIKey is PXSOHRWMIRDKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2.

What are the key properties of Triaziquone?

Triaziquone has a molecular weight of 231.25 g/mol, XLogP of -0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Triaziquone is sourced from PubChem (CID 6235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6235 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4372 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.