4-(4-chlorophenyl)-1-hexanoyl-1,2,4-triazolidine-3,5-dione

C14H16ClN3O3 — CID 10244857

IUPAC4-(4-chlorophenyl)-1-hexanoyl-1,2,4-triazolidine-3,5-dione
SMILESCCCCCC(=O)n1[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C14H16ClN3O3/c1-2-3-4-5-12(19)18-14(21)17(13(20)16-18)11-8-6-10(15)7-9-11/h6-9H,2-5H2,1H3,(H,16,20)
InChIKeyKOPUYKZZYWDFJS-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.20
Rot. Bonds5

About 4-(4-chlorophenyl)-1-hexanoyl-1,2,4-triazolidine-3,5-dione

4-(4-chlorophenyl)-1-hexanoyl-1,2,4-triazolidine-3,5-dione (PubChem CID 10244857) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-hexanoyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-hexanoyl-1,2,4-triazolidine-3,5-dione
PubChem CID10244857
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name4-(4-chlorophenyl)-1-hexanoyl-1,2,4-triazolidine-3,5-dione
SMILESCCCCCC(=O)n1[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C14H16ClN3O3/c1-2-3-4-5-12(19)18-14(21)17(13(20)16-18)11-8-6-10(15)7-9-11/h6-9H,2-5H2,1H3,(H,16,20)
InChIKeyKOPUYKZZYWDFJS-UHFFFAOYSA-N
XLogP2.20
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-hexanoyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-(4-chlorophenyl)-1-hexanoyl-1,2,4-triazolidine-3,5-dione (CID 10244857) is 4-(4-chlorophenyl)-1-hexanoyl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-(4-chlorophenyl)-1-hexanoyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-(4-chlorophenyl)-1-hexanoyl-1,2,4-triazolidine-3,5-dione is CCCCCC(=O)n1[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 4-(4-chlorophenyl)-1-hexanoyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is KOPUYKZZYWDFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-2-3-4-5-12(19)18-14(21)17(13(20)16-18)11-8-6-10(15)7-9-11/h6-9H,2-5H2,1H3,(H,16,20).
What are the key properties of 4-(4-chlorophenyl)-1-hexanoyl-1,2,4-triazolidine-3,5-dione?
4-(4-chlorophenyl)-1-hexanoyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 309.75 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-hexanoyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 10244857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).