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Home> Hot Product Listed A   > AC1Q3AA3
333787-61-4 structure

AC1Q3AA3

Iupac Name:2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoic acid
CAS No.:333787-61-4
Molecular Weight:274.298
Molecular Formula:C15H21N3O2S (isomer)
Names and Identifiers
Synonyms

1-{5-[(diethylamino)methyl]-1,2,4-oxadiazol-3-yl}cyclopentan-1-amine dihydrochloride CTK6E8019 EN300-54661 MCULE-5606451895 MOLPORT-009-098-009 NE28364 T6570984 Z823287414

Inchi
InChI=1S/C12H10N4O2S/c1-6(11(17)18)19-12-14-10-9(15-16-12)7-4-2-3-5-8(7)13-10/h2-6H,1H3,(H,17,18)(H,13,14,16)
InChkey
YQTNNCKCADYSOG-UHFFFAOYSA-N
Canonical Smiles
CC(C(=O)O)SC1=NC2=C(C3=CC=CC=C3N2)N=N1
Computational chemical data
  • Molecular Weight:274.298g/mol
  • Molecular Formula:C15H21N3O2S
  • Compound Is Canonicalized:True
  • Exact Mass:274.052
  • Monoisotopic Mass:274.052
  • Complexity:357
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:117A^2
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzsABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/gAAHgQYCAAADAiF3wCz+P7Jkgiq AybybACS1C/hErAdmSEwdJiIaOLA2dGU5AhomALIyCcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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