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Home> Hot Product Listed Z   > ZINC198788255
1181519-47-0 structure

ZINC198788255

Iupac Name:N-[5-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CAS No.:1181519-47-0
Molecular Weight:405.476
Molecular Formula:C17H17FN4 (isomer)
Names and Identifiers
Synonyms

6-tert-butyl-5-bromo-2-chloropyrimidin-4(3h)-one

Inchi
InChI=1S/C21H19N5O2S/c1-14-6-2-3-7-15(14)12-16-13-22-21(29-16)23-19(27)10-11-26-20(28)17-8-4-5-9-18(17)24-25-26/h2-9,13H,10-12H2,1H3,(H,22,23,27)
InChkey
NHPOGCOZGXTNFE-UHFFFAOYSA-N
Canonical Smiles
CC1=CC=CC=C1CC2=CN=C(S2)NC(=O)CCN3C(=O)C4=CC=CC=C4N=N3
Computational chemical data
  • Molecular Weight:405.476g/mol
  • Molecular Formula:C17H17FN4
  • Compound Is Canonicalized:True
  • Exact Mass:405.126
  • Monoisotopic Mass:405.126
  • Complexity:630
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:115A^2
  • Heavy Atom Count:29
  • 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: AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAACB0AAAHgQYAAAADAjB2gQ/0ZLIEAiu AjV3dACC8Kl1Cjlb2A0oZMiIIDrg3ZGEIYholwLIyecYiICOgAAAAAASAAAAAAAAACQAAAAAAAAA AA==
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