4-azidotriazine

C3H2N6 — CID 22560135

IUPAC4-azidotriazine
SMILES[N-]=[N+]=Nc1ccnnn1
InChIInChI=1S/C3H2N6/c4-8-6-3-1-2-5-9-7-3/h1-2H
InChIKeySLYVQEOUGKXEAV-UHFFFAOYSA-N
MW122.09 g/mol
LogP0.81
Rot. Bonds1

About 4-azidotriazine

4-azidotriazine (PubChem CID 22560135) has the molecular formula C3H2N6 and a molecular weight of 122.09 g/mol. Its IUPAC name is 4-azidotriazine.

Molecular Properties

Compound Name4-azidotriazine
PubChem CID22560135
Molecular FormulaC3H2N6
Molecular Weight122.09 g/mol
Exact Mass122.03
IUPAC Name4-azidotriazine
SMILES[N-]=[N+]=Nc1ccnnn1
InChIInChI=1S/C3H2N6/c4-8-6-3-1-2-5-9-7-3/h1-2H
InChIKeySLYVQEOUGKXEAV-UHFFFAOYSA-N
XLogP0.81
TPSA87.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.09
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-azidotriazine?
The IUPAC name of 4-azidotriazine (CID 22560135) is 4-azidotriazine.
What is the SMILES notation for 4-azidotriazine?
The canonical SMILES for 4-azidotriazine is [N-]=[N+]=Nc1ccnnn1.
What is the InChIKey of 4-azidotriazine?
The InChIKey is SLYVQEOUGKXEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N6/c4-8-6-3-1-2-5-9-7-3/h1-2H.
What are the key properties of 4-azidotriazine?
4-azidotriazine has a molecular weight of 122.09 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azidotriazine is sourced from PubChem (CID 22560135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).