5-[(E)-4-azidobut-2-enyl]-1,3-dibenzyl-1,3,5-triazinan-2-one

C21H24N6O — CID 10384909

IUPAC5-[(E)-4-azidobut-2-enyl]-1,3-dibenzyl-1,3,5-triazinan-2-one
SMILES[N-]=[N+]=NC/C=C/CN1CN(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H24N6O/c22-24-23-13-7-8-14-25-17-26(15-19-9-3-1-4-10-19)21(28)27(18-25)16-20-11-5-2-6-12-20/h1-12H,13-18H2/b8-7+
InChIKeyYNKLRMBRKVBTSE-BQYQJAHWSA-N
MW376.46 g/mol
LogP4.21
Rot. Bonds8

About 5-[(E)-4-azidobut-2-enyl]-1,3-dibenzyl-1,3,5-triazinan-2-one

5-[(E)-4-azidobut-2-enyl]-1,3-dibenzyl-1,3,5-triazinan-2-one (PubChem CID 10384909) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 5-[(E)-4-azidobut-2-enyl]-1,3-dibenzyl-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name5-[(E)-4-azidobut-2-enyl]-1,3-dibenzyl-1,3,5-triazinan-2-one
PubChem CID10384909
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name5-[(E)-4-azidobut-2-enyl]-1,3-dibenzyl-1,3,5-triazinan-2-one
SMILES[N-]=[N+]=NC/C=C/CN1CN(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H24N6O/c22-24-23-13-7-8-14-25-17-26(15-19-9-3-1-4-10-19)21(28)27(18-25)16-20-11-5-2-6-12-20/h1-12H,13-18H2/b8-7+
InChIKeyYNKLRMBRKVBTSE-BQYQJAHWSA-N
XLogP4.21
TPSA75.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4-azidobut-2-enyl]-1,3-dibenzyl-1,3,5-triazinan-2-one?
The IUPAC name of 5-[(E)-4-azidobut-2-enyl]-1,3-dibenzyl-1,3,5-triazinan-2-one (CID 10384909) is 5-[(E)-4-azidobut-2-enyl]-1,3-dibenzyl-1,3,5-triazinan-2-one.
What is the SMILES notation for 5-[(E)-4-azidobut-2-enyl]-1,3-dibenzyl-1,3,5-triazinan-2-one?
The canonical SMILES for 5-[(E)-4-azidobut-2-enyl]-1,3-dibenzyl-1,3,5-triazinan-2-one is [N-]=[N+]=NC/C=C/CN1CN(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1.
What is the InChIKey of 5-[(E)-4-azidobut-2-enyl]-1,3-dibenzyl-1,3,5-triazinan-2-one?
The InChIKey is YNKLRMBRKVBTSE-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H24N6O/c22-24-23-13-7-8-14-25-17-26(15-19-9-3-1-4-10-19)21(28)27(18-25)16-20-11-5-2-6-12-20/h1-12H,13-18H2/b8-7+.
What are the key properties of 5-[(E)-4-azidobut-2-enyl]-1,3-dibenzyl-1,3,5-triazinan-2-one?
5-[(E)-4-azidobut-2-enyl]-1,3-dibenzyl-1,3,5-triazinan-2-one has a molecular weight of 376.46 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4-azidobut-2-enyl]-1,3-dibenzyl-1,3,5-triazinan-2-one is sourced from PubChem (CID 10384909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).