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Home> Encyclopedia > Hot Product Listed 6   > 6-Benzothiazolecarbonitrile,2-ethyl-
84-82-2 structure

6-Benzothiazolecarbonitrile,2-ethyl-

Iupac Name:1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CAS No.:84-82-2
Molecular Weight:193.166
Molecular Formula:C9H10N2S (isomer)
Names and Identifiers
Synonyms

2-ethyl-1,3-benzothiazole-6-carbonitrile 2-Ethyl-6-cyanobenzothiazole 2-ethylbenzo[d]thiazole-6-carbonitrile 6-benzothiazolecarbonitrile, 2-ethyl- 6-Cyano-2-ethylbenzothiazole KB-293262 SCHEMBL6628366 ZINC32297490

Inchi
InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3
InChkey
SLGRAIAQIAUZAQ-UHFFFAOYSA-N
Canonical Smiles
CN1C2=NC(=O)N(C(=O)C2=NC=N1)C
Properties
Refractive Index
1.76
Safety and Handling
Risk Statements
28
Safety Statements
45-46
Transport
UN 2811 6.1 / PGIII
Computational chemical data
  • Molecular Weight:193.166g/mol
  • Molecular Formula:C9H10N2S
  • Compound Is Canonicalized:True
  • Exact Mass:193.06
  • Monoisotopic Mass:193.06
  • Complexity:408
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:77.7A^2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBjsAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAACAAAAAHgAIAAAACAgBgAQDAAMAAAAo AQMxNAAQAAEAAAARAAEoAACAAAgAQAAEAAAAByIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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