([1,2,4]Triazolo[4,3-a]quinolin-1-ylthio)acetonitrile - ≥95% , CAS No.727689-97-6

CAS: 727689-97-6 Cat. No.: T1290108 Molecular Weight: 240.29

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC3=NN=C(N32)SCC#N
• IUPAC Name: 2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetonitrile
• InChIKey: CYBSIOFCVKMIET-UHFFFAOYSA-N
• INCHI: 1S/C12H8N4S/c13-7-8-17-12-15-14-11-6-5-9-3-1-2-4-10(9)16(11)12/h1-6H,8H2
• Molecular Weight: 240.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Triazolopyridines Alkylarylthioethers Pyridines and derivatives Benzenoids Triazoles Heteroaromatic compounds Sulfenyl compounds Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Triazolopyridine - Aryl thioether - Alkylarylthioether - Pyridine - Benzenoid - Azole - Heteroaromatic compound - Triazole - 1,2,4-triazole - Carbonitrile - Nitrile - Thioether - Azacycle - Sulfenyl compound - Organosulfur compound - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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

Chemical and Physical Properties

• Molecular Weight: 240.290 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 240.047 Da
• Monoisotopic Mass: 240.047 Da
• Topological Polar Surface Area: 79.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 326.000
• 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