1,3-dibutyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione

C14H21N3O3 — CID 155767075

IUPAC1,3-dibutyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione
SMILESC#CCn1c(=O)n(CCCC)c(=O)n(CCCC)c1=O
InChIInChI=1S/C14H21N3O3/c1-4-7-10-16-12(18)15(9-6-3)13(19)17(14(16)20)11-8-5-2/h3H,4-5,7-11H2,1-2H3
InChIKeyUFNVAPRAISVOJN-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.41
Rot. Bonds7

About 1,3-dibutyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione

1,3-dibutyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 155767075) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1,3-dibutyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dibutyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione
PubChem CID155767075
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1,3-dibutyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione
SMILESC#CCn1c(=O)n(CCCC)c(=O)n(CCCC)c1=O
InChIInChI=1S/C14H21N3O3/c1-4-7-10-16-12(18)15(9-6-3)13(19)17(14(16)20)11-8-5-2/h3H,4-5,7-11H2,1-2H3
InChIKeyUFNVAPRAISVOJN-UHFFFAOYSA-N
XLogP0.41
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.41
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-dibutyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-dibutyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione (CID 155767075) is 1,3-dibutyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dibutyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-dibutyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione is C#CCn1c(=O)n(CCCC)c(=O)n(CCCC)c1=O.
What is the InChIKey of 1,3-dibutyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is UFNVAPRAISVOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-7-10-16-12(18)15(9-6-3)13(19)17(14(16)20)11-8-5-2/h3H,4-5,7-11H2,1-2H3.
What are the key properties of 1,3-dibutyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione?
1,3-dibutyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 279.34 g/mol, XLogP of 0.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 155767075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).