2-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-benzimidazole , CAS No.838888-45-2

CAS: 838888-45-2 Cat. No.: H668782 Peso molecular: 213.24 PubChem CID: 2988467

Synonyms

2-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-benzimidazole | 2-[2-(1,2,4-triazol-1-yl)ethyl]-1H-benzimidazole | 2-(2-(1H-1,2,4-Triazol-1-yl)ethyl)-1H-benzo[d]imidazole | 2-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,3-benzodiazole | STK927969 | AKOS000604578 | SDCCGML

Storage

Room temperature

Specifications

Sinónimos

2-[2-(1H-1, 2, 4-triazol-1-yl)ethyl]-1H-benzimidazole | 2-[2-(1, 2, 4-triazol-1-yl)ethyl]-1H-benzimidazole | 2-(2-(1H-1, 2, 4-Triazol-1-yl)ethyl)-1H-benzo[d]imidazole | 2-[2-(1H-1, 2, 4-triazol-1-yl)ethyl]-1H-1, 3-benzodiazole | STK927969 | AKOS000604578 | SDCCGML

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 1.5

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)NC(=N2)CCN3C=NC=N3
• IUPAC Name: 2-[2-(1,2,4-triazol-1-yl)ethyl]-1H-benzimidazole
• InChIKey: UNBNUHCIYLMXQH-UHFFFAOYSA-N
• INCHI: 1S/C11H11N5/c1-2-4-10-9(3-1)14-11(15-10)5-6-16-8-12-7-13-16/h1-4,7-8H,5-6H2,(H,14,15)
• Isómeros SMILES: C1=CC=C2C(=C1)NC(=N2)CCN3C=NC=N3
• PubChem CID: 2988467
• Peso molecular: 213.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Benzenoids Triazoles Imidazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Benzenoid - Heteroaromatic compound - 1,2,4-triazole - Imidazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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 (humanos)

EGLN3 Tclin Egl nine homolog 3 (1 Activities)

Discover Target: EGLN3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

NCI-H446 (443 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 213.240 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 213.101 Da
• Monoisotopic Mass: 213.101 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 234.000
• 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