[1-(3-iodo-4-aminobenzyl)-1H-1,2,4-triazole] , CAS No.160194-26-3

CAS: 160194-26-3 Cat. No.: I1048542 Peso molecular: 300.1 Número EC: 419-540-7 PubChem CID: 11120110

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1CN2C=NC=N2)I)N
• IUPAC Name: 2-iodo-4-(1,2,4-triazol-1-ylmethyl)aniline
• InChIKey: MZMFYNKMWSQZGJ-UHFFFAOYSA-N
• INCHI: 1S/C9H9IN4/c10-8-3-7(1-2-9(8)11)4-14-6-12-5-13-14/h1-3,5-6H,4,11H2
• Isómeros SMILES: C1=CC(=C(C=C1CN2C=NC=N2)I)N
• PubChem CID: 11120110
• Peso molecular: 300.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Iodobenzenes Aryl iodides Triazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Azole - Heteroaromatic compound - 1,2,4-triazole - Organoheterocyclic compound - Azacycle - Primary amine - Organonitrogen compound - Organoiodide - Organohalogen compound - Hydrocarbon derivative - Amine - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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: 300.100 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 299.987 Da
• Monoisotopic Mass: 299.987 Da
• Topological Polar Surface Area: 56.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 190.000
• 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