3-Phenyl-1H-1,2,4-triazole - ≥98% , CAS No.3357-42-4

CAS: 3357-42-4 Cat. No.: P169671 Peso molecular: 145.165 Número EC: 688-830-5 PubChem CID: 18786

GRADE & PURITY ≥98%

Synonyms

(1,2,4-Triazol-3-yl)benzene | BS-37921 | 1H-1,2,4-TRIAZOLE, 5-PHENYL- | DTXSID70187271 | 5-phenyl-4h-1,2,4-triazole | 3-PHENYL-2H-1,2,4-TRIAZOLE | Z804949032 | 3-phenyl-4H-1,2,4-triazole | SCHEMBL2491046 | 5-Phenyl-1H-1,2,4-triazole | 3-phenyl-4h-(1,2,4)t

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(1, 2, 4-Triazol-3-yl)benzene | BS-37921 | 1H-1, 2, 4-TRIAZOLE, 5-PHENYL- | DTXSID70187271 | 5-phenyl-4h-1, 2, 4-triazole | 3-PHENYL-2H-1, 2, 4-TRIAZOLE | Z804949032 | 3-phenyl-4H-1, 2, 4-triazole | SCHEMBL2491046 | 5-Phenyl-1H-1, 2, 4-triazole | 3-phenyl-4h-(1, 2, 4)t

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=NC=NN2
• IUPAC Name: 5-phenyl-1H-1,2,4-triazole
• InChIKey: NYMLZIFRPNYAHS-UHFFFAOYSA-N
• INCHI: 1S/C8H7N3/c1-2-4-7(5-3-1)8-9-6-10-11-8/h1-6H,(H,9,10,11)
• Isómeros SMILES: C1=CC=C(C=C1)C2=NC=NN2
• PubChem CID: 18786
• Peso molecular: 145.165

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: Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - 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

Objetivos asociados (humanos)

MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)

Discover Target: MTOR

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

IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)

Discover Target: IDO1

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 145.160 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 145.064 Da
• Monoisotopic Mass: 145.064 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 121.000
• 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