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

C14H19N3O3 — CID 142822890

IUPAC1-pentyl-3-prop-2-enyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione
SMILESC#CCn1c(=O)n(CC=C)c(=O)n(CCCCC)c1=O
InChIInChI=1S/C14H19N3O3/c1-4-7-8-11-17-13(19)15(9-5-2)12(18)16(10-6-3)14(17)20/h2,6H,3-4,7-11H2,1H3
InChIKeyGKIQNRWYZKAHOG-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.18
Rot. Bonds7

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

1-pentyl-3-prop-2-enyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 142822890) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-pentyl-3-prop-2-enyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-pentyl-3-prop-2-enyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione
PubChem CID142822890
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-pentyl-3-prop-2-enyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione
SMILESC#CCn1c(=O)n(CC=C)c(=O)n(CCCCC)c1=O
InChIInChI=1S/C14H19N3O3/c1-4-7-8-11-17-13(19)15(9-5-2)12(18)16(10-6-3)14(17)20/h2,6H,3-4,7-11H2,1H3
InChIKeyGKIQNRWYZKAHOG-UHFFFAOYSA-N
XLogP0.18
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibutyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione
CID 155767075
1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 12612565
1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 90337163
CID 153322092
CID 153322092
1,3-bis(but-3-enyl)-5-propyl-1,3,5-triazinane-2,4,6-trione;1,3-bis(ethenyl)-5-propyl-1,3,5-triazinane-2,4,6-trione;1,3-bis(2-methylprop-2-enyl)-5-propyl-1,3,5-triazinane-2,4,6-trione;1,3-bis(prop-2-enyl)-5-propyl-1,3,5-triazinane-2,4,6-trione;1-but-3-enyl-3,5-dipropyl-1,3,5-triazinane-2,4,6-trione;1-ethenyl-3,5-dipropyl-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione;1-(2-methylprop-2-enyl)-3,5-dipropyl-1,3,5-triazinane-2,4,6-trione;1-prop-2-enyl-3,5-dipropyl-1,3,5-triazinane-2,4,6-trione
CID 159584232
1-(3-methylsulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 144591781
1-(4,4-dimethylpentyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 89280609
1,3-bis(prop-2-enyl)-5-(tripentylsilylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 153322078
1,3-diethyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 23042184
N-pentyl-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
CID 78815070
1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 140791594
methane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione
CID 161402210

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-prop-2-enyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-pentyl-3-prop-2-enyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione (CID 142822890) is 1-pentyl-3-prop-2-enyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-pentyl-3-prop-2-enyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-pentyl-3-prop-2-enyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione is C#CCn1c(=O)n(CC=C)c(=O)n(CCCCC)c1=O.
What is the InChIKey of 1-pentyl-3-prop-2-enyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is GKIQNRWYZKAHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-4-7-8-11-17-13(19)15(9-5-2)12(18)16(10-6-3)14(17)20/h2,6H,3-4,7-11H2,1H3.
What are the key properties of 1-pentyl-3-prop-2-enyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione?
1-pentyl-3-prop-2-enyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 277.32 g/mol, XLogP of 0.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-prop-2-enyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 142822890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).