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CS-W001157 4
Total: USD 88.00

4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

  • CAS No. 1008-30-6

  • Cat. No. CS-0034583
  • Purity≥95%
  • MDL No.None

*For research and further manufacturing use only, not for direct human use.

4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one|CS-0034583

Structure of 1008-30-6

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General Information

  • CAS No. 1008-30-6
  • Cat. No. CS-0034583
  • Purity ≥95%
  • MDL No. None
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₇N₃O
  • Molecular Weight 161.16
  • Synonym(s) NSC 93434; 4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
  • SMILES O=C1NN=CN1C2=CC=CC=C2

Description

4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one features a planar triazolone core bearing a phenyl substituent at the 4-position, delivering enhanced π-stacking potential and solubility in polar organic solvents. This scaffold serves as a stable, electron-rich heterocyclic building block for medicinal chemistry and materials synthesis, particularly in hydrogen-bonding motifs and metal coordination networks.

Application

4-Phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one serves as a versatile heterocyclic building block in medicinal chemistry, enabling efficient access to triazolone-containing scaffolds. Its stability under standard reaction conditions and compatibility with diverse functional groups facilitate straightforward derivatization. The compound functions as a key intermediate in the synthesis of bioactive molecules, particularly those requiring a rigid, polar core for target engagement.

Synthesis

  • Route1
    • null|null
      1246923-44-3
    • ~90%
    • In-stock
      4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one|CS-0034583
      1008-30-6

    References

    • Rombouts, Frederik; Franken, Dennis; Martinez-Lamenca, Carolina; Braeken, Mirielle; Zavattaro, Chiara; Chen, Jinsheng; Trabanco, Andres A. Tetrahedron Letters, 2010 , vol. 51, # 37 p. 4815 - 4818
  • Route2
    • null|null
      912482-18-9
    • null|null
      74497-02-2
    • ~94%
    • In-stock
      4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one|CS-0034583
      1008-30-6

    References

    • Shao, Ning; Wang, Cheng; Huang, Xianhai; Xiao, Dong; Palani, Anandan; Aslanian, Robert; Shih, Neng-Yang Tetrahedron Letters, 2006 , vol. 47, # 38 p. 6743 - 6746
  • Route3
    • In-stock
      Methyl hydrazinecarboxylate|CS-0015902
      6294-89-9
    • null|null
      74497-02-2
    • null|null
      149-73-5
    • ~%
    • In-stock
      4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one|CS-0034583
      1008-30-6

    References

    • European Journal of Medicinal Chemistry, , vol. 46, # 7 p. 3135 - 3141

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   50.68
  • LogP   0.5606
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   1

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