WAY-348215 - 10mM in DMSO , CAS No.562831-78-1

CAS: 562831-78-1 Cat. No.: W424765 Formule: C₂₂H₁₉N₅OS Poids moléculaire: 401.48 PubChem CID: 2082761

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

increasing stress tolerance in plants

Specifications

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Propriétés du produit

ALogP

3.477

Nombre de HBD

1

Liaison rotative

7

Noms et identifiants

Pubchem Sid

528768026

Sourires canoniques

C1=CC=C(C=C1)CN2C(=NN=C2SCC(=O)NC3=CC=CC=C3)C4=CC=NC=C4

IUPAC Name

2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide

InChIKey

OVQXQSZCUUMTSV-UHFFFAOYSA-N

INCHI

1S/C22H19N5OS/c28-20(24-19-9-5-2-6-10-19)16-29-22-26-25-21(18-11-13-23-14-12-18)27(22)15-17-7-3-1-4-8-17/h1-14H,15-16H2,(H,24,28)

Isomères SMILES

C1=CC=C(C=C1)CN2C(=NN=C2SCC(=O)NC3=CC=CC=C3)C4=CC=NC=C4

PubChem CID

2082761

Poids moléculaire

401.48

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: Anilides N-arylamides Alkylarylthioethers Triazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridyl-1,2,4-triazole - Anilide - Aryl thioether - N-arylamide - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Azole - Triazole - Heteroaromatic compound - 1,2,4-triazole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Thioether - Azacycle - Sulfenyl compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• DMSO (mM) Solubilité maximale: 10
• Poids moléculaire: 401.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 401.131 Da
• Monoisotopic Mass: 401.131 Da
• Topological Polar Surface Area: 98.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 503.000
• 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