WAY-604439 - 10mM in DMSO , CAS No.521281-98-1

CAS: 521281-98-1 Cat. No.: W424464 Formula: C₂₀H₁₄ClFN₄S Peso molecolare: 396.87 PubChem CID: 2358991

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

increasing stress tolerance in plants

Specifications

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

• ALogP: 5.287
• Legame rotabile: 5

Nomi e identificatori

• Pubchem Sid: 528768117
• Sorrisi canonici: C1=CC=C(C=C1)N2C(=NN=C2SCC3=C(C=CC=C3Cl)F)C4=CC=NC=C4
• IUPAC Name: 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
• InChIKey: DOEXDLBKXKSGQU-UHFFFAOYSA-N
• INCHI: 1S/C20H14ClFN4S/c21-17-7-4-8-18(22)16(17)13-27-20-25-24-19(14-9-11-23-12-10-14)26(20)15-5-2-1-3-6-15/h1-12H,13H2
• Isomeri SMILES: C1=CC=C(C=C1)N2C(=NN=C2SCC3=C(C=CC=C3Cl)F)C4=CC=NC=C4
• PubChem CID: 2358991
• Peso molecolare: 396.87

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Pyridyltriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Pyridyltriazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridyl-1,2,4-triazoles
• Alternative Parents: Phenyl-1,2,4-triazoles Fluorobenzenes Chlorobenzenes Alkylarylthioethers Aryl fluorides Aryl chlorides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltriazole - Phenyl-1,2,4-triazole - Pyridyl-1,2,4-triazole - Aryl thioether - Chlorobenzene - Fluorobenzene - Halobenzene - Alkylarylthioether - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Triazole - 1,2,4-triazole - Heteroaromatic compound - Azole - Thioether - Sulfenyl compound - Azacycle - Organosulfur compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring.
• 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

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 396.900 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 396.061 Da
• Monoisotopic Mass: 396.061 Da
• Topological Polar Surface Area: 68.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 461.000
• 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