GRADE & PURITY ≥98%

Synonyms

A810083 | AC-30701 | 7W-0875 | DTXSID5065988 | EINECS 240-127-0 | NSC 93432 | Ethyl N-benzyl-3-oxopiperidine-4-carboxylate hydrochloride | 9V4N9J1BIH | DS-2482 | 4-phenyl-1,2,4-triazolane-3,5-dione | 2-Propanol, 3-amino-1,1,1-trifluoro- | SCHEMBL447261 |

Storage

Room temperature

Shipped In

Normal

Overview

Precursor to the Diels-Alder trapping agent, 4-phenyl-1,2,4-triazoline-3,5-dione.

Specifications

Synonyms

A810083 | AC-30701 | 7W-0875 | DTXSID5065988 | EINECS 240-127-0 | NSC 93432 | Ethyl N-benzyl-3-oxopiperidine-4-carboxylate hydrochloride | 9V4N9J1BIH | DS-2482 | 4-phenyl-1, 2, 4-triazolane-3, 5-dione | 2-Propanol, 3-amino-1, 1, 1-trifluoro- | SCHEMBL447261 |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504755799
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755799
• Canonical Smiles: C1=CC=C(C=C1)N2C(=O)NNC2=O
• IUPAC Name: 4-phenyl-1,2,4-triazolidine-3,5-dione
• InChIKey: GOSUFRDROXZXLN-UHFFFAOYSA-N
• INCHI: 1S/C8H7N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13)
• Isomeric SMILES: C1=CC=C(C=C1)N2C(=O)NNC2=O
• WGK Germany: 3
• Molecular Weight: 177.16
• Beilstein: 163361
• Reaxy-Rn: 163361
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=163361&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Urazoles Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Urazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Discover Target: GAA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GSK3A Tclin Glycogen synthase kinase-3 (736 Activities)

Discover Target: GSK3A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 206-210°C
• Molecular Weight: 177.160 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 177.054 Da
• Monoisotopic Mass: 177.054 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 220.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Xuyong Tang, Fengxi Li, Sijun Huang, Li Xu, Lei Wang, Yi Guo.  (2024)  Cu-NADH as laccase mimics for efficient aryl C-H amination.  INORGANIC CHEMISTRY COMMUNICATIONS,      [PMID:] [10.1016/j.inoche.2024.112726]