1-[(E)-but-2-enyl]-2-phenyl-1,2,4-triazolidine-3,5-dione

C12H13N3O2 — CID 6445416

IUPAC1-[(E)-but-2-enyl]-2-phenyl-1,2,4-triazolidine-3,5-dione
SMILESC/C=C/Cn1c(=O)[nH]c(=O)n1-c1ccccc1
InChIInChI=1S/C12H13N3O2/c1-2-3-9-14-11(16)13-12(17)15(14)10-7-5-4-6-8-10/h2-8H,9H2,1H3,(H,13,16,17)/b3-2+
InChIKeyPYSKKWDUGFJANK-NSCUHMNNSA-N
MW231.26 g/mol
LogP0.90
Rot. Bonds3

About 1-[(E)-but-2-enyl]-2-phenyl-1,2,4-triazolidine-3,5-dione

1-[(E)-but-2-enyl]-2-phenyl-1,2,4-triazolidine-3,5-dione (PubChem CID 6445416) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-2-phenyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-2-phenyl-1,2,4-triazolidine-3,5-dione
PubChem CID6445416
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name1-[(E)-but-2-enyl]-2-phenyl-1,2,4-triazolidine-3,5-dione
SMILESC/C=C/Cn1c(=O)[nH]c(=O)n1-c1ccccc1
InChIInChI=1S/C12H13N3O2/c1-2-3-9-14-11(16)13-12(17)15(14)10-7-5-4-6-8-10/h2-8H,9H2,1H3,(H,13,16,17)/b3-2+
InChIKeyPYSKKWDUGFJANK-NSCUHMNNSA-N
XLogP0.90
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(E)-but-2-enyl]-2-phenyl-1,2,4-triazolidine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-2-phenyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 1-[(E)-but-2-enyl]-2-phenyl-1,2,4-triazolidine-3,5-dione (CID 6445416) is 1-[(E)-but-2-enyl]-2-phenyl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 1-[(E)-but-2-enyl]-2-phenyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 1-[(E)-but-2-enyl]-2-phenyl-1,2,4-triazolidine-3,5-dione is C/C=C/Cn1c(=O)[nH]c(=O)n1-c1ccccc1.
What is the InChIKey of 1-[(E)-but-2-enyl]-2-phenyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is PYSKKWDUGFJANK-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-3-9-14-11(16)13-12(17)15(14)10-7-5-4-6-8-10/h2-8H,9H2,1H3,(H,13,16,17)/b3-2+.
What are the key properties of 1-[(E)-but-2-enyl]-2-phenyl-1,2,4-triazolidine-3,5-dione?
1-[(E)-but-2-enyl]-2-phenyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 231.26 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-2-phenyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 6445416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).