Triaconazole , CAS No.5404

CAS: 5404 Cat. No.: T1310793 Fórmula: C₂₆H₃₁Cl₂N₅O₃ Peso molecular: 532.5

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

Sonrisas canónicas

CC(C)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl

IUPAC Name

1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine

InChIKey

BLSQLHNBWJLIBQ-UHFFFAOYSA-N

INCHI

1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3

Peso molecular

532.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Aminophenyl ethers Phenoxy compounds Dichlorobenzenes Dialkylarylamines Aniline and substituted anilines Alkyl aryl ethers N-alkylpiperazines Ketals Aryl chlorides Triazoles 1,3-dioxolanes Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminophenyl ether - 1,3-dichlorobenzene - Phenoxy compound - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Alkyl aryl ether - Chlorobenzene - Halobenzene - Ketal - N-alkylpiperazine - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - 1,2,4-triazole - Azole - Meta-dioxolane - Tertiary amine - Tertiary aliphatic amine - Ether - Acetal - Azacycle - Oxacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• External Descriptors: aromatic ether - N-arylpiperazine - dioxolane - dichlorobenzene - N-alkylpiperazine - triazoles - cyclic ketal

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: 532.500 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 531.18 Da
• Monoisotopic Mass: 531.18 Da
• Topological Polar Surface Area: 64.900 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 692.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

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