5-Chloro-2-(1H-1,2,4-triazol-1-yl)aniline - Reagent grade , CAS No.450399-92-5

CAS: 450399-92-5 Cat. No.: C479095 Peso molecular: 194.62 Número EC: 803-900-9

GRADE & PURITY Reagent Grade

Synonyms

5-CHLORO-2-[1,2,4]TRIAZOL-1-YL-PHENYLAMINE | STK349826 | EN300-10587 | AKOS000117610 | BBL013097 | FT-0704120 | AT12232 | 5-chloro-2-(1H-1,2,4-triazol-1-yl)aniline | Z56347452 | SCHEMBL7435397 | DTXSID50407585 | 5-Chloro-2-(1H-1,2,4-triazol-1-yl)aniline,

Storage

Room temperature

Specifications

Sinónimos

5-CHLORO-2-[1, 2, 4]TRIAZOL-1-YL-PHENYLAMINE | STK349826 | EN300-10587 | AKOS000117610 | BBL013097 | FT-0704120 | AT12232 | 5-chloro-2-(1H-1, 2, 4-triazol-1-yl)aniline | Z56347452 | SCHEMBL7435397 | DTXSID50407585 | 5-Chloro-2-(1H-1, 2, 4-triazol-1-yl)aniline,

Especificaciones y pureza

Reagent grade

Información jurídica

Product of ChemBridge Corp.

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Reagent Grade

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1Cl)N)N2C=NC=N2
• IUPAC Name: 5-chloro-2-(1,2,4-triazol-1-yl)aniline
• InChIKey: HJSKDFBSZMCRAJ-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClN4/c9-6-1-2-8(7(10)3-6)13-5-11-4-12-13/h1-5H,10H2
• Isómeros SMILES: C1=CC(=C(C=C1Cl)N)N2C=NC=N2
• WGK Alemania: 3
• Peso molecular: 194.62
• Reaxy-Rn: 34253717
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34253717&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Aniline and substituted anilines Chlorobenzenes Aryl chlorides Heteroaromatic compounds Azacyclic compounds Primary amines Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Primary amine - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 194.620 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 194.036 Da
• Monoisotopic Mass: 194.036 Da
• Topological Polar Surface Area: 56.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 178.000
• 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