WAY-300653 - 10mM in DMSO , CAS No.335215-56-0

CAS: 335215-56-0 Cat. No.: W423453 Summenformel: C₁₂H₁₅N₃OS Molekulargewicht: 249.34 PubChem CID: 769947

QUALITÄT & REINHEIT 10mM in DMSO

Synonyms

4-Ethyl-5-p-tolyloxymethyl-4H-[1,2,4]triazole-3-thiol | WAY-300653 | 4-ethyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione | AKOS000268517 | SCHEMBL1544877 | BBL017395 | STK445510 | VS-06122 | 4-ethyl-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazole

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

metabotropic glutamate receptor antagonists; metabotropic glutamate receptor antagonists; mGluR5 receptor antagonists;

Spezifikationen

Synonyme

4-Ethyl-5-p-tolyloxymethyl-4H-[1,2,4]triazole-3-thiol | WAY-300653 | 4-ethyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione | AKOS000268517 | SCHEMBL1544877 | BBL017395 | STK445510 | VS-06122 | 4-ethyl-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazole

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.

Namen und Kennungen

Pubchem Sid

528767811

Kanonisches Lächeln

CCN1C(=NNC1=S)COC2=CC=C(C=C2)C

IUPAC Name

4-ethyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione

InChIKey

GNAJXKMTYGQCMD-UHFFFAOYSA-N

INCHI

1S/C12H15N3OS/c1-3-15-11(13-14-12(15)17)8-16-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,14,17)

Isomere SMILES

CCN1C(=NNC1=S)COC2=CC=C(C=C2)C

PubChem CID

769947

Molekulargewicht

249.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Toluenes Alkyl aryl ethers Triazolines Triazoles Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Toluene - Monocyclic benzene moiety - Azole - Triazoline - 1,2,4-triazole - Heteroaromatic compound - Ether - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 249.330 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 249.094 Da
• Monoisotopic Mass: 249.094 Da
• Topological Polar Surface Area: 69.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 311.000
• 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