3-(Trifluoromethyl)-1H-1,2,4-triazole - ≥95% , CAS No.60406-75-9

CAS: 60406-75-9 Cat. No.: T171144 Molecular Weight: 137.06 EC Number: 814-556-4 PubChem CID: 18944011

GRADE & PURITY ≥95%

Synonyms

5-(trifluoromethyl)-1H-1,2,4-triazole | FT-0682739 | 5-trifluoromethyl-1,2,4-triazole | C3H2F3N3 | EN300-52302 | AKOS005173633 | STL557173 | 3-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOLE | 3-trifluoromethyl-1H-1,2,4-triazole | BB 0257956 | MFCD11847494 | A868984

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

5-(trifluoromethyl)-1H-1, 2, 4-triazole | FT-0682739 | 5-trifluoromethyl-1, 2, 4-triazole | C3H2F3N3 | EN300-52302 | AKOS005173633 | STL557173 | 3-(TRIFLUOROMETHYL)-4H-1, 2, 4-TRIAZOLE | 3-trifluoromethyl-1H-1, 2, 4-triazole | BB 0257956 | MFCD11847494 | A868984

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504768788
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768788
• Canonical Smiles: C1=NNC(=N1)C(F)(F)F
• IUPAC Name: 5-(trifluoromethyl)-1H-1,2,4-triazole
• InChIKey: KZAQTVQJVOALDK-UHFFFAOYSA-N
• INCHI: 1S/C3H2F3N3/c4-3(5,6)2-7-1-8-9-2/h1H,(H,7,8,9)
• Isomeric SMILES: C1=NNC(=N1)C(F)(F)F
• PubChem CID: 18944011
• Molecular Weight: 137.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - 1,2,4-triazole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three 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: 137.060 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 137.02 Da
• Monoisotopic Mass: 137.02 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 101.000
• 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