3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine Hydrochloride - ≥97% , CAS No.762240-92-6

CAS: 762240-92-6 Cat. No.: T177391 Molecular Weight: 228.6 EC Number: 616-309-4 PubChem CID: 11961371

GRADE & PURITY ≥97%

Synonyms

3-(Trifluoromethyl)-1,2,4-triazolo[4,3-a]piperazine Hydrochloride | 3-HYDROXY-MYRISTIC ACID | 5,6,7,8-Tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine Monohydrochloride | Sitagliptin Triazole Hydrochloride | SCHEMBL860420 | 3-(Trifluoromethyl)

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-(Trifluoromethyl)-1, 2, 4-triazolo[4, 3-a]piperazine Hydrochloride | 3-HYDROXY-MYRISTIC ACID | 5, 6, 7, 8-Tetrahydro-3-(trifluoromethyl)-1, 2, 4-triazolo[4, 3-a]pyrazine Monohydrochloride | Sitagliptin Triazole Hydrochloride | SCHEMBL860420 | 3-(Trifluoromethyl)

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488197816
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197816
• Canonical Smiles: C1CN2C(=NN=C2C(F)(F)F)CN1.Cl
• IUPAC Name: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
• InChIKey: AQCSCRYRCRORET-UHFFFAOYSA-N
• INCHI: 1S/C6H7F3N4.ClH/c7-6(8,9)5-12-11-4-3-10-1-2-13(4)5;/h10H,1-3H2;1H
• Isomeric SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1.Cl
• Alternate CAS: 762240-92-6
• PubChem CID: 11961371
• Molecular Weight: 228.6

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: Aralkylamines Pyrazines Triazoles Heteroaromatic compounds Dialkylamines Azacyclic compounds Organofluorides Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyrazine - Aralkylamine - Pyrazine - Azole - Heteroaromatic compound - Triazole - 1,2,4-triazole - Secondary aliphatic amine - Secondary amine - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Alkyl halide - Amine - Hydrochloride - 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

• Solubility: Soluble in methanol
• Melt Point(°C): 264 °C
• Molecular Weight: 228.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 228.039 Da
• Monoisotopic Mass: 228.039 Da
• Topological Polar Surface Area: 42.700 Ų
• Heavy Atom Count: 14
• 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: 2

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