4-chlorobenzyl {5-[(4-methylbenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}methyl sulfide
Basic information
- CAS
344269-47-2- Standard SMILES
Cc1ccc(CSc2nnc(CSCc3ccc(Cl)cc3)n2-c2ccccc2)cc1- InChIKey
QXXZCEZLBDZEIH-UHFFFAOYSA-N- Molecular formula
- C24H22ClN3S2
- Average molar mass
- 452 g/mol
Names & identifiers
- Preferred name
- 4-chlorobenzyl {5-[(4-methylbenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}methyl sulfide
- IUPAC
- 3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
- English name
- 3-([(4-Chlorobenzyl)sulfanyl]methyl)-5-[(4-methylbenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazole
- Molecular formula
- C24H22ClN3S2
- Molecular weight
- 452.03
Names & synonyms
344269-47-24-chlorobenzyl {5-[(4-methylbenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}methyl sulfide3-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-5-{[(4-methylphenyl)methyl]sulfanyl}-4-phenyl-4H-1,2,4-triazole3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazoleAKOS0050978377H-434S3-(((4-Chlorobenzyl)thio)methyl)-5-((4-methylbenzyl)thio)-4-phenyl-4H-1,2,4-triazole4-CHLOROBENZYL (5-[(4-METHYLBENZYL)SULFANYL]-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)METHYL SULFIDE3-([(4-Chlorobenzyl)sulfanyl]methyl)-5-[(4-methylbenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazole4H-1,2,4-Triazole, 3-[[[(4-chlorophenyl)methyl]thio]methyl]-5-[[(4-methylphenyl)methyl]thio]-4-phenyl-
Database identifiers
- CAS
344269-47-2
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 81.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 489
Physicochemical properties
- Boiling point
- 631.7 · 631.7±65.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- 0.71 · 0.71±0.10(Predicted)
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