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

C15H15N3O3 — CID 118899252

IUPAC1,3,5-tris(but-3-ynyl)-1,3,5-triazinane-2,4,6-trione
SMILESC#CCCn1c(=O)n(CCC#C)c(=O)n(CCC#C)c1=O
InChIInChI=1S/C15H15N3O3/c1-4-7-10-16-13(19)17(11-8-5-2)15(21)18(14(16)20)12-9-6-3/h1-3H,7-12H2
InChIKeyMSOADZURELINBC-UHFFFAOYSA-N
MW285.30 g/mol
LogP-0.76
Rot. Bonds6

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

1,3,5-tris(but-3-ynyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 118899252) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 1,3,5-tris(but-3-ynyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(but-3-ynyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID118899252
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name1,3,5-tris(but-3-ynyl)-1,3,5-triazinane-2,4,6-trione
SMILESC#CCCn1c(=O)n(CCC#C)c(=O)n(CCC#C)c1=O
InChIInChI=1S/C15H15N3O3/c1-4-7-10-16-13(19)17(11-8-5-2)15(21)18(14(16)20)12-9-6-3/h1-3H,7-12H2
InChIKeyMSOADZURELINBC-UHFFFAOYSA-N
XLogP-0.76
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(but-3-ynyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(but-3-ynyl)-1,3,5-triazinane-2,4,6-trione (CID 118899252) is 1,3,5-tris(but-3-ynyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(but-3-ynyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(but-3-ynyl)-1,3,5-triazinane-2,4,6-trione is C#CCCn1c(=O)n(CCC#C)c(=O)n(CCC#C)c1=O.
What is the InChIKey of 1,3,5-tris(but-3-ynyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is MSOADZURELINBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-4-7-10-16-13(19)17(11-8-5-2)15(21)18(14(16)20)12-9-6-3/h1-3H,7-12H2.
What are the key properties of 1,3,5-tris(but-3-ynyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(but-3-ynyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 285.30 g/mol, XLogP of -0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(but-3-ynyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 118899252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).