WAY-300856 - 10mM in DMSO , CAS No.129544-85-0

CAS: 129544-85-0 Cat. No.: W421164 Formula: C₂₂H₁₉N₃OS Peso molecolare: 373.5 PubChem CID: 1162727

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

SIRT2 inhibitors

Specifications

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

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Proprietà del prodotto

ALogP

5.403

Legame rotabile

7

Nomi e identificatori

Pubchem Sid

528767816

Sorrisi canonici

C1=CC=C(C=C1)CSC2=NN=C(N2C3=CC=CC=C3)COC4=CC=CC=C4

IUPAC Name

3-benzylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole

InChIKey

SSZGXGUFAAHHAF-UHFFFAOYSA-N

INCHI

1S/C22H19N3OS/c1-4-10-18(11-5-1)17-27-22-24-23-21(16-26-20-14-8-3-9-15-20)25(22)19-12-6-2-7-13-19/h1-15H,16-17H2

Isomeri SMILES

C1=CC=C(C=C1)CSC2=NN=C(N2C3=CC=CC=C3)COC4=CC=CC=C4

PubChem CID

1162727

Peso molecolare

373.5

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: Phenoxy compounds Phenol ethers Alkylarylthioethers Alkyl aryl ethers Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Phenoxy compound - Aryl thioether - Phenol ether - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Ether - Azacycle - Sulfenyl compound - Thioether - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrizione: 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 373.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 373.125 Da
• Monoisotopic Mass: 373.125 Da
• Topological Polar Surface Area: 65.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 420.000
• 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