4-methyl-1-phenacyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dione

C14H15N3O3 — CID 134865408

IUPAC4-methyl-1-phenacyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dione
SMILESC=CCn1c(=O)n(C)c(=O)n1CC(=O)c1ccccc1
InChIInChI=1S/C14H15N3O3/c1-3-9-16-13(19)15(2)14(20)17(16)10-12(18)11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3
InChIKeyFKTPACNRPHGRGW-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.42
Rot. Bonds5

About 4-methyl-1-phenacyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dione

4-methyl-1-phenacyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dione (PubChem CID 134865408) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-methyl-1-phenacyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-methyl-1-phenacyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dione
PubChem CID134865408
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name4-methyl-1-phenacyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dione
SMILESC=CCn1c(=O)n(C)c(=O)n1CC(=O)c1ccccc1
InChIInChI=1S/C14H15N3O3/c1-3-9-16-13(19)15(2)14(20)17(16)10-12(18)11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3
InChIKeyFKTPACNRPHGRGW-UHFFFAOYSA-N
XLogP0.42
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-phenacyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-methyl-1-phenacyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dione (CID 134865408) is 4-methyl-1-phenacyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-methyl-1-phenacyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-methyl-1-phenacyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dione is C=CCn1c(=O)n(C)c(=O)n1CC(=O)c1ccccc1.
What is the InChIKey of 4-methyl-1-phenacyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is FKTPACNRPHGRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-3-9-16-13(19)15(2)14(20)17(16)10-12(18)11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3.
What are the key properties of 4-methyl-1-phenacyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dione?
4-methyl-1-phenacyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 273.29 g/mol, XLogP of 0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-phenacyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 134865408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).