WAY-356516 - 10mM in DMSO , CAS No.309266-55-5

CAS: 309266-55-5 Cat. No.: W423192 Summenformel: C₂₂H₂₃ClN₄OS Molekulargewicht: 426.96 PubChem CID: 1514989

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

N-linked glycan biosynthesis modulators

Specifications

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Produkteigenschaften

• ALogP: 5.567
• HBD-Zahl: 1
• Rotationsfähige Bindung: 6

Namen und Kennungen

• Pubchem Sid: 528768056
• Kanonisches Lächeln: C1CCC(CC1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)Cl
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
• InChIKey: RKGHJCVNXGKBSF-UHFFFAOYSA-N
• INCHI: 1S/C22H23ClN4OS/c23-17-13-11-16(12-14-17)21-25-26-22(27(21)19-9-5-2-6-10-19)29-15-20(28)24-18-7-3-1-4-8-18/h2,5-6,9-14,18H,1,3-4,7-8,15H2,(H,24,28)
• Isomere SMILES: C1CCC(CC1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)Cl
• PubChem CID: 1514989
• Molekulargewicht: 426.96

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Azoles
      • Subclass Triazoles
        • Ebene5 Phenyltriazoles
          • Ebene6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Chlorobenzenes Alkylarylthioethers Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Aryl thioether - Chlorobenzene - Halobenzene - Alkylarylthioether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Sulfenyl compound - Thioether - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 427.000 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 426.128 Da
• Monoisotopic Mass: 426.128 Da
• Topological Polar Surface Area: 85.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 519.000
• 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