1,5,6,7-Tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrimidine , CAS No.154641-05-1

CAS: 154641-05-1 Cat. No.: T1296063 Molecular Weight: 192.14

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CNC2=NN=C(N2C1)C(F)(F)F
• IUPAC Name: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine
• InChIKey: CRZSKSDRZRYLJR-UHFFFAOYSA-N
• INCHI: 1S/C6H7F3N4/c7-6(8,9)4-11-12-5-10-2-1-3-13(4)5/h1-3H2,(H,10,12)
• Molecular Weight: 192.14

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: Imidolactams Hydropyrimidines Triazolines Guanidines Amidrazones Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Amidines Organofluorides Hydrocarbon derivatives Amines Alkyl fluorides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triazolopyrimidine - Imidolactam - Hydropyrimidine - 1,4,5,6-tetrahydropyrimidine - Triazoline - Carboxylic acid amidrazone - Guanidine - Amidine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Alkyl fluoride - Organohalogen compound - Organofluoride - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Alkyl halide - Aliphatic 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: 192.140 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 192.062 Da
• Monoisotopic Mass: 192.062 Da
• Topological Polar Surface Area: 42.700 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