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CS-W001157 4
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4-(4-Bromophenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

  • CAS No. 860612-51-7

  • Cat. No. CS-0547757
  • Molecule weight254.08
  • Purity≥97%
  • MDL No.MFCD03848399

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

4-(4-Bromophenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one|CS-0547757

Structure of 860612-51-7

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General Information

  • CAS No. 860612-51-7
  • Cat. No. CS-0547757
  • Purity ≥97%
  • MDL No. MFCD03848399
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₈BrN₃O
  • Molecular Weight 254.08
  • Synonym(s) 4-(4-bromophenyl)-5-methyl-2,4-dihydr-3H-1,2,4-triazol-3-one
  • SMILES CC1=NNC(=O)N1C2=CC=C(C=C2)Br

Description

4-(4-Bromophenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one features a brominated phenyl group paired with a methyl-substituted triazolone core, delivering enhanced electronic density and structural rigidity. This scaffold enables efficient coupling in cross-coupling reactions and serves as a stable building block for bioactive molecule synthesis under standard conditions.

Application

4-(4-Bromophenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one serves as a versatile building block in medicinal chemistry, enabling the construction of triazolone-containing scaffolds via palladium-catalyzed cross-coupling reactions. Its bromoaryl group facilitates reliable C–C bond formation, while the 1,2,4-triazolone core provides structural rigidity and hydrogen-bonding capability. The compound exhibits excellent bench stability and is compatible with standard purification methods, making it well-suited for iterative synthesis and high-throughput screening campaigns.

Safety Information

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GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H312-H332
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P363-P501

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Computational Chemistry Data

  • TPSA   50.68
  • LogP   1.63152
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   1

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