1,3,5-tris(2-azidoethyl)-1,3,5-triazinane-2,4,6-trione

C9H12N12O3 — CID 58984267

IUPAC1,3,5-tris(2-azidoethyl)-1,3,5-triazinane-2,4,6-trione
SMILES[N-]=[N+]=NCCn1c(=O)n(CCN=[N+]=[N-])c(=O)n(CCN=[N+]=[N-])c1=O
InChIInChI=1S/C9H12N12O3/c10-16-13-1-4-19-7(22)20(5-2-14-17-11)9(24)21(8(19)23)6-3-15-18-12/h1-6H2
InChIKeyVVRXETIDNQDJNX-UHFFFAOYSA-N
MW336.28 g/mol
LogP0.10
Rot. Bonds9

About 1,3,5-tris(2-azidoethyl)-1,3,5-triazinane-2,4,6-trione

1,3,5-tris(2-azidoethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 58984267) has the molecular formula C9H12N12O3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 1,3,5-tris(2-azidoethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(2-azidoethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID58984267
Molecular FormulaC9H12N12O3
Molecular Weight336.28 g/mol
Exact Mass336.12
IUPAC Name1,3,5-tris(2-azidoethyl)-1,3,5-triazinane-2,4,6-trione
SMILES[N-]=[N+]=NCCn1c(=O)n(CCN=[N+]=[N-])c(=O)n(CCN=[N+]=[N-])c1=O
InChIInChI=1S/C9H12N12O3/c10-16-13-1-4-19-7(22)20(5-2-14-17-11)9(24)21(8(19)23)6-3-15-18-12/h1-6H2
InChIKeyVVRXETIDNQDJNX-UHFFFAOYSA-N
XLogP0.10
TPSA212.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 1,3,5-tris(2-azidoethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(2-azidoethyl)-1,3,5-triazinane-2,4,6-trione (CID 58984267) is 1,3,5-tris(2-azidoethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(2-azidoethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(2-azidoethyl)-1,3,5-triazinane-2,4,6-trione is [N-]=[N+]=NCCn1c(=O)n(CCN=[N+]=[N-])c(=O)n(CCN=[N+]=[N-])c1=O.
What is the InChIKey of 1,3,5-tris(2-azidoethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is VVRXETIDNQDJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N12O3/c10-16-13-1-4-19-7(22)20(5-2-14-17-11)9(24)21(8(19)23)6-3-15-18-12/h1-6H2.
What are the key properties of 1,3,5-tris(2-azidoethyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(2-azidoethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 336.28 g/mol, XLogP of 0.10, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(2-azidoethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 58984267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).