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Home> Hot Product Listed 3   > 3H-1,2,4-Triazole-3-thione,4-[5-chloro-4-(1-methylethoxy)-2-(trifluoromethyl)phenyl]-2,4-dihydro-2-m...
893737-23-0 structure

3H-1,2,4-Triazole-3-thione,4-[5-chloro-4-(1-methylethoxy)-2-(trifluoromethyl)phenyl]-2,4-dihydro-2-methyl-5-(trifluoromethyl)-

Iupac Name:5-(4-methylphenyl)pyridine-3-carboxylic acid
CAS No.:893737-23-0
Molecular Weight:213.236
Molecular Formula:C21H20O4 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C13H11NO2/c1-9-2-4-10(5-3-9)11-6-12(13(15)16)8-14-7-11/h2-8H,1H3,(H,15,16)
InChkey
VMJRUHLJFKPQHV-UHFFFAOYSA-N
Canonical Smiles
CC1=CC=C(C=C1)C2=CC(=CN=C2)C(=O)O
Computational chemical data
  • Molecular Weight:213.236g/mol
  • Molecular Formula:C21H20O4
  • Compound Is Canonicalized:True
  • Exact Mass:213.079
  • Monoisotopic Mass:213.079
  • Complexity:246
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:50.2A^2
  • Heavy Atom Count:16
  • 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: AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAACAAADADBmgQ+iJIIEgCo AjD3TACCgCA1ACAI2CEoTNgIJvrAlZGEcYhmwAHI2ceY2fKOwAAAAAAAAACAAAAAAAAAAAAAAAAA AA==
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