Pnri-299 - ≥98% , CAS No.550368-41-7

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

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Aktionsart

INHIBITOR

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: 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)
• Isomere SMILES: C1C(=O)C=C(N2N1C(=O)N(C2=O)C3=CC=CC(=C3)C#N)C(=O)NCC4=CC=CC=C4
• Alternative CAS-Nummer: 550368-41-7
• PubChem CID: 10318848
• MeSH-Eintrag: PNRI-299;PNRI299

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Azoles
      • Subclass Triazoles
        • Ebene5 Phenyltriazoles
          • Ebene6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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

Häufig gestellte Fragen

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.