1-[7-[(E)-2-(dimethylamino)vinyl]-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone , CAS No.1374510-76-5

CAS: 1374510-76-5 Cat. No.: E937488 PubChem CID: 66485159

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)C1=C(N2C(=NC(=N2)C(F)(F)F)N=C1)C=CN(C)C
• IUPAC Name: 1-[7-[(E)-2-(dimethylamino)ethenyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• InChIKey: RRAWMUDHSYHOEO-SNAWJCMRSA-N
• INCHI: 1S/C12H12F3N5O/c1-7(21)8-6-16-11-17-10(12(13,14)15)18-20(11)9(8)4-5-19(2)3/h4-6H,1-3H3/b5-4+
• Isomeric SMILES: CC(=O)C1=C(N2C(=NC(=N2)C(F)(F)F)N=C1)/C=C/N(C)C
• PubChem CID: 66485159

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyrimidines
• Alternative Parents: Aryl alkyl ketones Pyrimidines and pyrimidine derivatives Vinylogous amides Triazoles Heteroaromatic compounds Trialkylamines Enamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyrimidine - Aryl alkyl ketone - Aryl ketone - Pyrimidine - Azole - Triazole - 1,2,4-triazole - Heteroaromatic compound - Vinylogous amide - Ketone - Tertiary amine - Tertiary aliphatic amine - Enamine - Azacycle - Amine - Alkyl halide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 299.250 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 299.099 Da
• Monoisotopic Mass: 299.099 Da
• Topological Polar Surface Area: 63.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 426.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1