6-Chloro[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one - ≥95% , CAS No.33050-32-7

CAS: 33050-32-7 Cat. No.: C349407 Molecular Weight: 170.56

GRADE & PURITY ≥95%

Synonyms

MFCD01219639 | BBL009690 | 6-chloro-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one | OXXDECZCLRNVKK-UHFFFAOYSA-N | AMY31816 | 3-hydroxy-6-chloro-1,2,4-triazolo[4,3-b]pyridazine | 6-Chloro-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one | 6-chloro[1,2,4]triazolo[4,3-b

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

MFCD01219639 | BBL009690 | 6-chloro-2H-[1, 2, 4]triazolo[4, 3-b]pyridazin-3-one | OXXDECZCLRNVKK-UHFFFAOYSA-N | AMY31816 | 3-hydroxy-6-chloro-1, 2, 4-triazolo[4, 3-b]pyridazine | 6-Chloro-[1, 2, 4]triazolo[4, 3-b]pyridazin-3(2H)-one | 6-chloro[1, 2, 4]triazolo[4, 3-b

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504764110
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764110
• Canonical Smiles: C1=CC(=NN2C1=NNC2=O)Cl
• IUPAC Name: 6-chloro-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
• InChIKey: OXXDECZCLRNVKK-UHFFFAOYSA-N
• INCHI: 1S/C5H3ClN4O/c6-3-1-2-4-7-8-5(11)10(4)9-3/h1-2H,(H,8,11)
• Isomeric SMILES: C1=CC(=NN2C1=NNC2=O)Cl
• Molecular Weight: 170.56
• Reaxy-Rn: 1212258
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1212258&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Triazolones
          • Level6 Aryl 1,2,4-triazolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Triazolones
• Direct Parent: Aryl 1,2,4-triazolones
• Alternative Parents: Triazolopyridazines Pyridazines and derivatives Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl 1,2,4-triazol-3-one - Triazolopyridazine - Aryl chloride - Aryl halide - Pyridazine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl 1,2,4-triazolones. These are aromatic heterocyclic compounds containing a 1,2,4-triazolone moiety that is substituted at the 5-position with an aryl 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

Chemical and Physical Properties

• Solubility: DMSO (Sparingly), Methanol (Slightly, Sonicated)
• Refractive Index: n20D1.85
• Melt Point(°C): 265-275° C
• Molecular Weight: 170.560 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 170 Da
• Monoisotopic Mass: 170 Da
• Topological Polar Surface Area: 57.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 306.000
• 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