1-(2,3-dihydro-1H-indol-1-yl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone , CAS No.361983-35-9

CAS: 361983-35-9 Cat. No.: D994256 Molecular Weight: 274.340

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C=NN=C1SCC(=O)N2CCC3=CC=CC=C32
• IUPAC Name: 1-(2,3-dihydroindol-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• InChIKey: QNIXRLGNXDWEPP-UHFFFAOYSA-N
• INCHI: 1S/C13H14N4OS/c1-16-9-14-15-13(16)19-8-12(18)17-7-6-10-4-2-3-5-11(10)17/h2-5,9H,6-8H2,1H3
• Molecular Weight: 274.340

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Alkylarylthioethers Benzenoids Triazoles Tertiary carboxylic acid amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Aryl thioether - Alkylarylthioether - Benzenoid - Azole - Tertiary carboxylic acid amide - 1,2,4-triazole - Heteroaromatic compound - Carboxamide group - Sulfenyl compound - Thioether - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole 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

Chemical and Physical Properties

• Molecular Weight: 274.340 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 274.089 Da
• Monoisotopic Mass: 274.089 Da
• Topological Polar Surface Area: 76.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 341.000
• 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