Ipfencarbazone - ≥99% , CAS No.212201-70-2

CAS: 212201-70-2 Cat. No.: I728416 Formule: C₁₈H₁₄Cl₂F₂N₄O₂ Poids moléculaire: 427.232 Numéro CE: 106-886-6 PubChem CID: 15457339

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Room temperature

Pureté

≥99%

Noms et identifiants

• Sourires canoniques: CC(C)N(C1=C(C=C(C=C1)F)F)C(=O)N2C=NN(C2=O)C3=C(C=C(C=C3)Cl)Cl
• IUPAC Name: 1-(2,4-dichlorophenyl)-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide
• InChIKey: DHYXNIKICPUXJI-UHFFFAOYSA-N
• INCHI: 1S/C18H14Cl2F2N4O2/c1-10(2)25(16-6-4-12(21)8-14(16)22)17(27)24-9-23-26(18(24)28)15-5-3-11(19)7-13(15)20/h3-10H,1-2H3
• Isomères SMILES: CC(C)N(C1=C(C=C(C=C1)F)F)C(=O)N2C=NN(C2=O)C3=C(C=C(C=C3)Cl)Cl
• PubChem CID: 15457339
• Poids moléculaire: 427.232

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: N-phenylureas Dichlorobenzenes Fluorobenzenes Aryl fluorides Aryl chlorides Triazolines Heteroaromatic compounds Ureas Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - N-phenylurea - 1,3-dichlorobenzene - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Triazoline - Heteroaromatic compound - Urea - Azacycle - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 427.200 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 426.046 Da
• Monoisotopic Mass: 426.046 Da
• Topological Polar Surface Area: 56.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 639.000
• 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