1-Bromotriazolidine

C₂H₆BrN₃ — CID 151251574

About 1-Bromotriazolidine

1-Bromotriazolidine (PubChem CID 151251574) has the molecular formula C₂H₆BrN₃ and a molecular weight of 151.99 g/mol. Its IUPAC name is 1-bromotriazolidine.

Molecular Properties

• Compound Name: 1-Bromotriazolidine
• PubChem CID: 151251574
• Molecular Formula: C₂H₆BrN₃
• Molecular Weight: 151.99 g/mol
• Exact Mass: 150.97
• IUPAC Name: 1-bromotriazolidine
• SMILES: BrN1CCNN1
• InChI: InChI=1S/C2H6BrN3/c3-6-2-1-4-5-6/h4-5H,1-2H2
• InChIKey: NSLDLDCNYDCTET-UHFFFAOYSA-N
• XLogP: -0.38
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Heavy Atoms: 6
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	151.99
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-Bromotriazolidine?

The IUPAC name of 1-Bromotriazolidine (CID 151251574) is 1-bromotriazolidine.

What is the SMILES notation for 1-Bromotriazolidine?

The canonical SMILES for 1-Bromotriazolidine is BrN1CCNN1.

What is the InChIKey of 1-Bromotriazolidine?

The InChIKey is NSLDLDCNYDCTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6BrN3/c3-6-2-1-4-5-6/h4-5H,1-2H2.

What are the key properties of 1-Bromotriazolidine?

1-Bromotriazolidine has a molecular weight of 151.99 g/mol, XLogP of -0.38, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-Bromotriazolidine is sourced from PubChem (CID 151251574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151251574 — identifiers, structure, computed properties (public domain)

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