2-(Trifluoromethyl)-[1，2，4]triazolo[1，5-a]pyrazine - ≥95% , CAS No.681249-56-9

CAS: 681249-56-9 Cat. No.: T733372 Molecular Weight: 188.11 PubChem CID: 53393357

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CN2C(=NC(=N2)C(F)(F)F)C=N1
• IUPAC Name: 2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrazine
• InChIKey: PODZNIVAQJSKBB-UHFFFAOYSA-N
• INCHI: 1S/C6H3F3N4/c7-6(8,9)5-11-4-3-10-1-2-13(4)12-5/h1-3H
• Isomeric SMILES: C1=CN2C(=NC(=N2)C(F)(F)F)C=N1
• Alternate CAS: 681249-56-9
• PubChem CID: 53393357
• Molecular Weight: 188.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazolopyrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazolopyrazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyrazines
• Alternative Parents: Pyrazines Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyrazine - Pyrazine - Azole - Triazole - 1,2,4-triazole - Heteroaromatic compound - Azacycle - Alkyl halide - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Alkyl fluoride - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triazolopyrazines. These are compounds containing a triazole ring fused to a pyrazine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4.
• 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: 188.110 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 188.031 Da
• Monoisotopic Mass: 188.031 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 195.000
• 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