1-(4-oxoheptan-3-yl)-4-phenyl-1,2,4-triazolidine-3,5-dione

C15H19N3O3 — CID 14493571

IUPAC1-(4-oxoheptan-3-yl)-4-phenyl-1,2,4-triazolidine-3,5-dione
SMILESCCCC(=O)C(CC)n1[nH]c(=O)n(-c2ccccc2)c1=O
InChIInChI=1S/C15H19N3O3/c1-3-8-13(19)12(4-2)18-15(21)17(14(20)16-18)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3,(H,16,20)
InChIKeyHCJPPJAGWJKLKL-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.65
Rot. Bonds6

About 1-(4-oxoheptan-3-yl)-4-phenyl-1,2,4-triazolidine-3,5-dione

1-(4-oxoheptan-3-yl)-4-phenyl-1,2,4-triazolidine-3,5-dione (PubChem CID 14493571) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-(4-oxoheptan-3-yl)-4-phenyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name1-(4-oxoheptan-3-yl)-4-phenyl-1,2,4-triazolidine-3,5-dione
PubChem CID14493571
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name1-(4-oxoheptan-3-yl)-4-phenyl-1,2,4-triazolidine-3,5-dione
SMILESCCCC(=O)C(CC)n1[nH]c(=O)n(-c2ccccc2)c1=O
InChIInChI=1S/C15H19N3O3/c1-3-8-13(19)12(4-2)18-15(21)17(14(20)16-18)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3,(H,16,20)
InChIKeyHCJPPJAGWJKLKL-UHFFFAOYSA-N
XLogP1.65
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-oxoheptan-3-yl)-4-phenyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 1-(4-oxoheptan-3-yl)-4-phenyl-1,2,4-triazolidine-3,5-dione (CID 14493571) is 1-(4-oxoheptan-3-yl)-4-phenyl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 1-(4-oxoheptan-3-yl)-4-phenyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 1-(4-oxoheptan-3-yl)-4-phenyl-1,2,4-triazolidine-3,5-dione is CCCC(=O)C(CC)n1[nH]c(=O)n(-c2ccccc2)c1=O.
What is the InChIKey of 1-(4-oxoheptan-3-yl)-4-phenyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is HCJPPJAGWJKLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-8-13(19)12(4-2)18-15(21)17(14(20)16-18)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3,(H,16,20).
What are the key properties of 1-(4-oxoheptan-3-yl)-4-phenyl-1,2,4-triazolidine-3,5-dione?
1-(4-oxoheptan-3-yl)-4-phenyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 289.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxoheptan-3-yl)-4-phenyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 14493571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).