3-(3,5-Bis(trifluoromethyl)phenyl)-1H-1,2,4-triazole - ≥98% , CAS No.1333154-10-1

CAS: 1333154-10-1 Cat. No.: B587000 Molecular Weight: 281.16

GRADE & PURITY ≥98%

Synonyms

5-[3,5-Bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

5-[3, 5-Bis(trifluoromethyl)phenyl]-1H-1, 2, 4-triazole

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C2=NC=NN2
• IUPAC Name: 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole
• InChIKey: VREVSIZDNGOZRO-UHFFFAOYSA-N
• INCHI: 1S/C10H5F6N3/c11-9(12,13)6-1-5(8-17-4-18-19-8)2-7(3-6)10(14,15)16/h1-4H,(H,17,18,19)
• Isomeric SMILES: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C2=NC=NN2
• Molecular Weight: 281.16
• Reaxy-Rn: 45548058
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=45548058&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Trifluoromethylbenzenes Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Trifluoromethylbenzene - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen 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 phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
• 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: 281.160 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 281.039 Da
• Monoisotopic Mass: 281.039 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 293.000
• 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