6-Chloro-3-(1,1,2,2,3,3,3-heptafluoropropyl)[1,2,4]triazolo[4,3-b]pyridazine , CAS No.296898-46-9

CAS: 296898-46-9 Cat. No.: C1278378 Molecular Weight: 322.57 PubChem CID: 609068

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=NN2C1=NN=C2C(C(C(F)(F)F)(F)F)(F)F)Cl
• IUPAC Name: 6-chloro-3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazine
• InChIKey: AAIRZZFLVBAKJP-UHFFFAOYSA-N
• INCHI: 1S/C8H2ClF7N4/c9-3-1-2-4-17-18-5(20(4)19-3)6(10,11)7(12,13)8(14,15)16/h1-2H
• Isomeric SMILES: C1=CC(=NN2C1=NN=C2C(C(C(F)(F)F)(F)F)(F)F)Cl
• PubChem CID: 609068
• Molecular Weight: 322.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazolopyridazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazolopyridazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyridazines
• Alternative Parents: Pyridazines and derivatives Aryl chlorides Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyridazine - Aryl chloride - Aryl halide - Pyridazine - Azole - Heteroaromatic compound - 1,2,4-triazole - Azacycle - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triazolopyridazines. These are polycyclic compounds containing a triazole fused to a pyridazine. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyridazine is a six-membered aromatic ring with two adjacent nitrogen atoms, and for carbon atoms.
• 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

• Molecular Weight: 322.570 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 2
• Exact Mass: 321.986 Da
• Monoisotopic Mass: 321.986 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 376.000
• 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