WAY-348215 - ≥95% , CAS No.562831-78-1

CAS: 562831-78-1 Cat. No.: W417481 분자식: C₂₂H₁₉N₅OS 분자량: 401.48 PubChem CID: 2082761

GRADE & PURITY ≥95%

Synonyms

2-((4-Benzyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)-N-phenylacetamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

increasing stress tolerance in plants

Specifications

동의어

2-((4-Benzyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)-N-phenylacetamide

사양 및 순도

≥95%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥95%

제품 특성

ALogP

3.477

HBD 수

1

회전 가능한 결합

7

이름과 식별자

Pubchem Sid

488192062

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488192062

정식 스마일

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)

이성체 SMILES

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

PubChem CID

2082761

분자량

401.48

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• DMSO(mM) 최대 용해도: 10
• 분자량: 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