Cas no 344275-21-4 (3-{[(4-bromophenyl)methanesulfinyl]methyl}-4-ethyl-5-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazole)

3-{[(4-bromophenyl)methanesulfinyl]methyl}-4-ethyl-5-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazole structure
344275-21-4 structure
Product Name:3-{[(4-bromophenyl)methanesulfinyl]methyl}-4-ethyl-5-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazole
CAS No:344275-21-4
MF:C20H19BrF3N3OS2
MW:518.413571596146
CID:6629688
PubChem ID:1483516
Update Time:2024-01-04

3-{[(4-bromophenyl)methanesulfinyl]methyl}-4-ethyl-5-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazole Chemical and Physical Properties

Names and Identifiers

    • 3-[(4-bromophenyl)methylsulfinylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
    • 3-{[(4-bromophenyl)methanesulfinyl]methyl}-4-ethyl-5-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazole
    • 3-{[(4-bromobenzyl)sulfinyl]methyl}-4-ethyl-5-{[4-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazole
    • 7H-540S
    • 344275-21-4
    • AKOS005097876
    • 4-BROMOBENZYL (4-ETHYL-5-([4-(TRIFLUOROMETHYL)BENZYL]SULFANYL)-4H-1,2,4-TRIAZOL-3-YL)METHYL SULFOXIDE
    • 3-([(4-BROMOBENZYL)SULFINYL]METHYL)-4-ETHYL-5-([4-(TRIFLUOROMETHYL)BENZYL]SULFANYL)-4H-1,2,4-TRIAZOLE
    • 4H-1,2,4-Triazole, 3-[[[(4-bromophenyl)methyl]sulfinyl]methyl]-4-ethyl-5-[[[4-(trifluoromethyl)phenyl]methyl]thio]-
    • Inchi： 1S/C20H19BrF3N3OS2/c1-2-27-18(13-30(28)12-15-5-9-17(21)10-6-15)25-26-19(27)29-11-14-3-7-16(8-4-14)20(22,23)24/h3-10H,2,11-13H2,1H3
    • InChI Key： VPJHOCBQLSMDBC-UHFFFAOYSA-N
    • SMILES： BrC1C=CC(=CC=1)CS(CC1=NN=C(N1CC)SCC1C=CC(C(F)(F)F)=CC=1)=O

Computed Properties

  • Exact Mass: 517.011
  • Monoisotopic Mass: 517.011
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 30
  • Rotatable Bond Count: 8
  • Complexity: 556
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 4.3
  • Topological Polar Surface Area: 92.3?2

Experimental Properties

  • Density: 1.53±0.1 g/cm3(Predicted)
  • Boiling Point: 675.3±65.0 °C(Predicted)
  • pka: 0.61±0.10(Predicted)

3-{[(4-bromophenyl)methanesulfinyl]methyl}-4-ethyl-5-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazole Related Literature

344275-21-4 (3-{[(4-bromophenyl)methanesulfinyl]methyl}-4-ethyl-5-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazole) Related Products

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