4-butyl-1-hexanoyl-1,2,4-triazolidine-3,5-dione

C12H21N3O3 — CID 19775211

IUPAC4-butyl-1-hexanoyl-1,2,4-triazolidine-3,5-dione
SMILESCCCCCC(=O)n1[nH]c(=O)n(CCCC)c1=O
InChIInChI=1S/C12H21N3O3/c1-3-5-7-8-10(16)15-12(18)14(9-6-4-2)11(17)13-15/h3-9H2,1-2H3,(H,13,17)
InChIKeyTYJUXTFNCIIXTE-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.36
Rot. Bonds7

About 4-butyl-1-hexanoyl-1,2,4-triazolidine-3,5-dione

4-butyl-1-hexanoyl-1,2,4-triazolidine-3,5-dione (PubChem CID 19775211) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-butyl-1-hexanoyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-butyl-1-hexanoyl-1,2,4-triazolidine-3,5-dione
PubChem CID19775211
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name4-butyl-1-hexanoyl-1,2,4-triazolidine-3,5-dione
SMILESCCCCCC(=O)n1[nH]c(=O)n(CCCC)c1=O
InChIInChI=1S/C12H21N3O3/c1-3-5-7-8-10(16)15-12(18)14(9-6-4-2)11(17)13-15/h3-9H2,1-2H3,(H,13,17)
InChIKeyTYJUXTFNCIIXTE-UHFFFAOYSA-N
XLogP1.36
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butanoyl-4-butyl-1,2,4-triazolidine-3,5-dione
CID 19775218
4-(4-chlorophenyl)-1-hexanoyl-1,2,4-triazolidine-3,5-dione
CID 10244857
4-methyl-1-(3-oxooctyl)-1,2,4-triazolidine-3,5-dione
CID 12939996
1-heptyl-3-(2-methylbutan-2-yl)-1,3,5-triazinane-2,4,6-trione
CID 138657795
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
3-dodecyl-4-hydroxy-1-methylimidazol-2-one
CID 91073512
6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 122674536
1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione
CID 20601395
1-(5-oxohexyl)-3-propylbenzimidazol-2-one
CID 62024547
1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane
CID 160918747
1-docosanoylpyrrolidine-2,5-dione
CID 149150583

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-hexanoyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-butyl-1-hexanoyl-1,2,4-triazolidine-3,5-dione (CID 19775211) is 4-butyl-1-hexanoyl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-butyl-1-hexanoyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-butyl-1-hexanoyl-1,2,4-triazolidine-3,5-dione is CCCCCC(=O)n1[nH]c(=O)n(CCCC)c1=O.
What is the InChIKey of 4-butyl-1-hexanoyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is TYJUXTFNCIIXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-3-5-7-8-10(16)15-12(18)14(9-6-4-2)11(17)13-15/h3-9H2,1-2H3,(H,13,17).
What are the key properties of 4-butyl-1-hexanoyl-1,2,4-triazolidine-3,5-dione?
4-butyl-1-hexanoyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 255.32 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-hexanoyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 19775211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).