1-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine - ≥96% , CAS No.562858-09-7

CAS: 562858-09-7 Cat. No.: T1369320 Molecular Weight: 238.23 EC Number: 664-124-2

GRADE & PURITY ≥96%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥96%

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

≥96%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C2=NN=C(S2)C(F)(F)F
• IUPAC Name: 2-piperazin-1-yl-5-(trifluoromethyl)-1,3,4-thiadiazole
• InChIKey: HCHPSOYHPOLYCC-UHFFFAOYSA-N
• INCHI: 1S/C7H9F3N4S/c8-7(9,10)5-12-13-6(15-5)14-3-1-11-2-4-14/h11H,1-4H2
• Isomeric SMILES: C1CN(CCN1)C2=NN=C(S2)C(F)(F)F
• Molecular Weight: 238.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Dialkylarylamines 2-amino-5-substituted-1,3,4-thiadiazoles Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Dialkylarylamine - 2-amino-5-substituted-1,3,4-thiadiazole - 2-amino-1,3,4-thiadiazole - Azole - Thiadiazole - Heteroaromatic compound - Secondary aliphatic amine - Secondary amine - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organopnictogen compound - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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: 238.240 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 238.05 Da
• Monoisotopic Mass: 238.05 Da
• Topological Polar Surface Area: 69.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 219.000
• 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