4-phenyl-1-propanoyl-1,2,4-triazolidine-3,5-dione

C11H11N3O3 — CID 101118935

IUPAC4-phenyl-1-propanoyl-1,2,4-triazolidine-3,5-dione
SMILESCCC(=O)n1[nH]c(=O)n(-c2ccccc2)c1=O
InChIInChI=1S/C11H11N3O3/c1-2-9(15)14-11(17)13(10(16)12-14)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,16)
InChIKeyHMBRUVFKFQIHBR-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.38
Rot. Bonds2

About 4-phenyl-1-propanoyl-1,2,4-triazolidine-3,5-dione

4-phenyl-1-propanoyl-1,2,4-triazolidine-3,5-dione (PubChem CID 101118935) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 4-phenyl-1-propanoyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-phenyl-1-propanoyl-1,2,4-triazolidine-3,5-dione
PubChem CID101118935
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name4-phenyl-1-propanoyl-1,2,4-triazolidine-3,5-dione
SMILESCCC(=O)n1[nH]c(=O)n(-c2ccccc2)c1=O
InChIInChI=1S/C11H11N3O3/c1-2-9(15)14-11(17)13(10(16)12-14)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,16)
InChIKeyHMBRUVFKFQIHBR-UHFFFAOYSA-N
XLogP0.38
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-propanoyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-phenyl-1-propanoyl-1,2,4-triazolidine-3,5-dione (CID 101118935) is 4-phenyl-1-propanoyl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-phenyl-1-propanoyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-phenyl-1-propanoyl-1,2,4-triazolidine-3,5-dione is CCC(=O)n1[nH]c(=O)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-phenyl-1-propanoyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is HMBRUVFKFQIHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-2-9(15)14-11(17)13(10(16)12-14)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,16).
What are the key properties of 4-phenyl-1-propanoyl-1,2,4-triazolidine-3,5-dione?
4-phenyl-1-propanoyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 233.23 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-propanoyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 101118935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).