1-[4-(trifluoromethoxy)phenyl]-1H-tetrazole-5-thiol , CAS No.799251-42-6

CAS: 799251-42-6 Cat. No.: T1038758 Molecular Weight: 262.210 EC Number: 880-754-2

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N2C(=S)N=NN2)OC(F)(F)F
• IUPAC Name: 1-[4-(trifluoromethoxy)phenyl]-2H-tetrazole-5-thione
• InChIKey: IGNYLBCSNHGHSU-UHFFFAOYSA-N
• INCHI: 1S/C8H5F3N4OS/c9-8(10,11)16-6-3-1-5(2-4-6)15-7(17)12-13-14-15/h1-4H,(H,12,14,17)
• Molecular Weight: 262.210

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Heteroaromatic compounds Trihalomethanes Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltetrazole - Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Trihalomethane - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to 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: 262.210 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 262.014 Da
• Monoisotopic Mass: 262.014 Da
• Topological Polar Surface Area: 81.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 327.000
• 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