Pnri-299 - ≥98% , CAS No.550368-41-7

CAS: 550368-41-7 Cat. No.: P1326288 PubChem CID: 10318848

QUALITÉ & PURETÉ ≥98%

Storage

Room temperature

Shipped In

Normal

Spécifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

Sourires canoniques

C1C(=O)C=C(N2N1C(=O)N(C2=O)C3=CC=CC(=C3)C#N)C(=O)NCC4=CC=CC=C4

IUPAC Name

N-benzyl-2-(3-cyanophenyl)-1,3,6-trioxo-5H-[1,2,4]triazolo[1,2-a]pyridazine-8-carboxamide

InChIKey

UPQJVNPKWQFAKQ-UHFFFAOYSA-N

INCHI

1S/C21H15N5O4/c22-11-15-7-4-8-16(9-15)25-20(29)24-13-17(27)10-18(26(24)21(25)30)19(28)23-12-14-5-2-1-3-6-14/h1-10H,12-13H2,(H,23,28)

Isomères SMILES

C1C(=O)C=C(N2N1C(=O)N(C2=O)C3=CC=CC(=C3)C#N)C(=O)NCC4=CC=CC=C4

CAS alternatif

550368-41-7

PubChem CID

10318848

Termes d'entrée MeSH

PNRI-299;PNRI299

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Triazolopyridazines Benzonitriles Urazoles Pyridazines and derivatives Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Cyclic ketones Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Triazolopyridazine - Benzonitrile - Urazole - Monocyclic benzene moiety - Pyridazine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Ketone - Secondary carboxylic acid amide - Cyclic ketone - Nitrile - Carbonitrile - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Cyanide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic 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

Propriétés chimiques et physiques

• Poids moléculaire: 401.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 401.112 Da
• Monoisotopic Mass: 401.112 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 838.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 550368-41-7. InChIKey UPQJVNPKWQFAKQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.