ChemFOnt: Showing chemical card for 1-Acetyl-4-phenyl-1,2,4-triazolidine-3,5-dione (CFc000223348)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:55 UTC

Chemfont ID

CFc000223348

Molecule Identification

Common Name

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

Definition

1-Acetyl-4-phenyl-1,2,4-triazolidine-3,5-dione, also known as 1,4-aptd, belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group. Based on a literature review very few articles have been published on 1-Acetyl-4-phenyl-1,2,4-triazolidine-3,5-dione.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,4-APTD	HMDB

Chemical Formula

C₁₀H₉N₃O₃

Average Molecular Weight

219.2

Monoisotopic Molecular Weight

219.064391162

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)N1NC(=O)N(C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C10H9N3O3/c1-7(14)13-10(16)12(9(15)11-13)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,15)

InChI Key

GMFZGVRQOGGCSY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Triazoles

Direct Parent

Phenyl-1,2,4-triazoles

Alternative Parents

Substituents

Phenyl-1,2,4-triazole
N-acyl urea
Ureide
Urazole
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Acetamide
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.5 g/L	ALOGPS
logP	0.39	ALOGPS
logP	0.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.72 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	54.03 m³·mol⁻¹	ChemAxon
Polarizability	20.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0243812

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

134082

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

152126

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Acetyl-4-phenyl-1,2,4-triazolidine-3,5-dione (CFc000223348)

MOL for CFc000223348 (1-Acetyl-4-phenyl-1,2,4-triazolidine-3,5-dione)

3D MOL for CFc000223348 (1-Acetyl-4-phenyl-1,2,4-triazolidine-3,5-dione)

3D SDF for CFc000223348 (1-Acetyl-4-phenyl-1,2,4-triazolidine-3,5-dione)

3D-SDF for CFc000223348 (1-Acetyl-4-phenyl-1,2,4-triazolidine-3,5-dione)

PDB for CFc000223348 (1-Acetyl-4-phenyl-1,2,4-triazolidine-3,5-dione)

3D PDB for CFc000223348 (1-Acetyl-4-phenyl-1,2,4-triazolidine-3,5-dione)

SMILES for CFc000223348 (1-Acetyl-4-phenyl-1,2,4-triazolidine-3,5-dione)

INCHI for CFc000223348 (1-Acetyl-4-phenyl-1,2,4-triazolidine-3,5-dione)

Structure for CFc000223348 (1-Acetyl-4-phenyl-1,2,4-triazolidine-3,5-dione)

3D Structure for CFc000223348 (1-Acetyl-4-phenyl-1,2,4-triazolidine-3,5-dione)