3-(Trifluoromethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a][1,3]diazepine , CAS No.148461-26-1

CAS: 148461-26-1 Cat. No.: T955005 Molecular Weight: 206.170

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCN2C(=NN=C2NC1)C(F)(F)F
• IUPAC Name: 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,3]diazepine
• InChIKey: OLPWDYBKBTWFIR-UHFFFAOYSA-N
• INCHI: 1S/C7H9F3N4/c8-7(9,10)5-12-13-6-11-3-1-2-4-14(5)6/h1-4H2,(H,11,13)
• Molecular Weight: 206.170

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazolodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazolodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolodiazepines
• Alternative Parents: 1,3-diazepines Imidolactams 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: Triazolo-meta-diazepine - Meta-diazepine - Imidolactam - Triazoline - Carboxylic acid amidrazone - Guanidine - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Amidine - Organic 1,3-dipolar compound - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triazolodiazepines. These are heterocyclic aromatic compounds containing a triazole ring fused to a diazepine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen 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: 206.170 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 206.078 Da
• Monoisotopic Mass: 206.078 Da
• Topological Polar Surface Area: 42.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 208.000
• 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