2-[4-(diethylamino)phenyl]-6-methyl-2H-1,2,3-benzotriazol-5-amine , CAS No.381208-40-8

CAS: 381208-40-8 Cat. No.: D1357446 PubChem CID: 886736

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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Nombres e identificadores

• Sonrisas canónicas: CCN(CC)C1=CC=C(C=C1)N2N=C3C=C(C(=CC3=N2)N)C
• IUPAC Name: 2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-amine
• InChIKey: WRIPKYOZKAJHRL-UHFFFAOYSA-N
• INCHI: 1S/C17H21N5/c1-4-21(5-2)13-6-8-14(9-7-13)22-19-16-10-12(3)15(18)11-17(16)20-22/h6-11H,4-5,18H2,1-3H3
• Isómeros SMILES: CCN(CC)C1=CC=C(C=C1)N2N=C3C=C(C(=CC3=N2)N)C
• PubChem CID: 886736

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,3-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,3-triazoles
• Alternative Parents: Benzotriazoles Dialkylarylamines Aniline and substituted anilines Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,3-triazole - Benzotriazole - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Tertiary amine - Azacycle - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-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: 295.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 295.18 Da
• Monoisotopic Mass: 295.18 Da
• Topological Polar Surface Area: 60.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 351.000
• 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