4-METHYL-5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOLINE-3(2H)-THIONE , CAS No.30682-81-6

CAS: 30682-81-6 Cat. No.: M169440 Peso molecular: 183.156 Número EC: 250-288-9

Synonyms

30682-81-6|4-Methyl-5-(trifluoromethyl)-1,2,4-triazolin-3(2H)-thione|2,4-Dihydro-4-methyl-5-(trifluoromethyl)-3H-1,2,4-triazole-3-thione|4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione|4-Methyl-5-(trifluoromethyl)-4H-1,2,4-triazole-3-thiol|4-Methy

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

30682-81-6 | 4-Methyl-5-(trifluoromethyl)-1, 2, 4-triazolin-3(2H)-thione | 2, 4-Dihydro-4-methyl-5-(trifluoromethyl)-3H-1, 2, 4-triazole-3-thione | 4-methyl-3-(trifluoromethyl)-1H-1, 2, 4-triazole-5-thione | 4-Methyl-5-(trifluoromethyl)-4H-1, 2, 4-triazole-3-thiol | 4-Methy

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN1C(=NNC1=S)C(F)(F)F
• IUPAC Name: 4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
• InChIKey: HUZASKHMPBJXJP-UHFFFAOYSA-N
• INCHI: 1S/C4H4F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11)
• Isómeros SMILES: CN1C(=NNC1=S)C(F)(F)F
• Peso molecular: 183.156
• Reaxy-Rn: 610935
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=610935&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazoles
• Alternative Parents: Triazolines Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Triazoline - Heteroaromatic compound - 1,2,4-triazole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descripción: 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

Objetivos asociados (no humanos)

blaZ Beta-lactamase (285 Activities)

Discover Target: blaZ

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 183.160 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 183.008 Da
• Monoisotopic Mass: 183.008 Da
• Topological Polar Surface Area: 59.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 221.000
• 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