Basic information
- CAS
344274-99-3- Standard SMILES
O=S(Cc1ccc(Br)cc1)Cc1nnc(SCc2ccc(Cl)cc2)n1-c1ccccc1- InChIKey
HCTYWNLENRYFCB-UHFFFAOYSA-N- Molecular formula
- C23H19BrClN3OS2
- Average molar mass
- 532.9 g/mol
Names & identifiers
- Preferred name
- 3-{[(4-bromobenzyl)sulfinyl]methyl}-5-[(4-chlorobenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazole
- IUPAC
- 3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
- English name
- 3-([(4-BROMOBENZYL)SULFINYL]METHYL)-5-[(4-CHLOROBENZYL)SULFANYL]-4-PHENYL-4H-1,2,4-TRIAZOLE
- Molecular formula
- C23H19BrClN3OS2
- Molecular weight
- 532.9
Names & synonyms
344274-99-33-{[(4-bromobenzyl)sulfinyl]methyl}-5-[(4-chlorobenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazole3-{[(4-bromophenyl)methanesulfinyl]methyl}-5-{[(4-chlorophenyl)methyl]sulfanyl}-4-phenyl-4H-1,2,4-triazole3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazoleSMR000169940MLS000325624CHEMBL1307715HMS2466K20AKOS0050978117H-536S3-([(4-BROMOBENZYL)SULFINYL]METHYL)-5-[(4-CHLOROBENZYL)SULFANYL]-4-PHENYL-4H-1,2,4-TRIAZOLE4-BROMOBENZYL (5-[(4-CHLOROBENZYL)SULFANYL]-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)METHYL SULFOXIDE
Show more names
4H-1,2,4-Triazole, 3-[[[(4-bromophenyl)methyl]sulfinyl]methyl]-5-[[(4-chlorophenyl)methyl]thio]-4-phenyl-
Database identifiers
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 92.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 567
Physicochemical properties
- Boiling point
- 751.5 · 751.5±70.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 0.1 · 0.10±0.10(Predicted)
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…