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Home> Hot Product Listed T   > T6616416
1338226-20-2 structure

T6616416

Iupac Name:4-methyl-3-(phenylmethoxymethyl)-1H-1,2,4-triazol-5-one
CAS No.:1338226-20-2
Molecular Weight:219.244
Molecular Formula:C24H28N2O5 (isomer)
Names and Identifiers
Synonyms

MCULE-3550970232 methyl 3-{[4-(1h-pyrazol-1-yl)phenyl]formamido}-3-(thiophen-2-yl)propanoate MOLPORT-009-163-417 Z240633156

Inchi
InChI=1S/C11H13N3O2/c1-14-10(12-13-11(14)15)8-16-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,15)
InChkey
XQKOUEBIJOSTKI-UHFFFAOYSA-N
Canonical Smiles
CN1C(=NNC1=O)COCC2=CC=CC=C2
Computational chemical data
  • Molecular Weight:219.244g/mol
  • Molecular Formula:C24H28N2O5
  • Compound Is Canonicalized:True
  • Exact Mass:219.101
  • Monoisotopic Mass:219.101
  • Complexity:285
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:53.9A^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: AAADccBzMAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAYAAAADAChmAYzAINiBACo AiJiMAQSAAAgAAAPiAAYCIiKJiKAMRiDMAAkzgMYqAeAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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