3-{[(4-bromobenzyl)sulfinyl]methyl}-5-[(2,6-dichlorobenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazole
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Basic information
- CAS
344274-82-4- Standard SMILES
O=S(Cc1ccc(Br)cc1)Cc1nnc(SCc2c(Cl)cccc2Cl)n1-c1ccccc1- InChIKey
WDXXTHDTZIGUAR-UHFFFAOYSA-N- Molecular formula
- C23H18BrCl2N3OS2
- Average molar mass
- 567.3 g/mol
- Monoisotopic mass
- 564.94517
Names & identifiers
- Preferred name
- 3-{[(4-bromobenzyl)sulfinyl]methyl}-5-[(2,6-dichlorobenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazole
- IUPAC
- 3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
- English name
- 3-([(4-BROMOBENZYL)SULFINYL]METHYL)-5-[(2,6-DICHLOROBENZYL)SULFANYL]-4-PHENYL-4H-1,2,4-TRIAZOLE
- Molecular formula
- C23H18BrCl2N3OS2
- Molecular weight
- 567.35
Names & synonyms
344274-82-43-{[(4-bromobenzyl)sulfinyl]methyl}-5-[(2,6-dichlorobenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazole3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole3-{[(4-bromophenyl)methanesulfinyl]methyl}-5-{[(2,6-dichlorophenyl)methyl]sulfanyl}-4-phenyl-4H-1,2,4-triazoleSMR000169937MLS000325594MLS001385026CHEMBL1300502HMS2466M13AKOS0050977197H-532S3-(((4-Bromobenzyl)sulfinyl)methyl)-5-((2,6-dichlorobenzyl)thio)-4-phenyl-4H-1,2,4-triazole
Show more names
3-([(4-BROMOBENZYL)SULFINYL]METHYL)-5-[(2,6-DICHLOROBENZYL)SULFANYL]-4-PHENYL-4H-1,2,4-TRIAZOLE4-BROMOBENZYL (5-[(2,6-DICHLOROBENZYL)SULFANYL]-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)METHYL SULFOXIDE4H-1,2,4-Triazole, 3-[[[(4-bromophenyl)methyl]sulfinyl]methyl]-5-[[(2,6-dichlorophenyl)methyl]thio]-4-phenyl-
Properties
Computed structural propertiesFilling in
- XLogP
- 6.1
- Topological polar surface area
- 92.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 598
Physicochemical properties
- Boiling point
- 768.3 · 768.3±70.0 °C(Predicted)
- Density
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- pka
- -0.06 · -0.06±0.10(Predicted)
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Compound notes
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