2-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone
Basic information
- CAS
498547-07-2- Standard SMILES
COc1ccc(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(Cl)cc2)cc1- InChIKey
QZHBEUSCCLJRFN-UHFFFAOYSA-N- Molecular formula
- C24H20ClN3O3S
- Average molar mass
- 466 g/mol
- Monoisotopic mass
- 465.0913904
Names & identifiers
- Preferred name
- 2-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone
- IUPAC
- 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
- English name
- 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
- Molecular formula
- C24H20ClN3O3S
- Molecular weight
- 465.95
Names & synonyms
2-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone498547-07-22-((4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methoxyphenyl)ethanone2-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-1-(4-methoxyphenyl)ethanoneSTK722905AKOS002174501ST500601922-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)(1,2,4-triazol-3-ylthio)]-1-(4-methox yphenyl)ethan-1-one2-((4-(4-CL-PH)-5-(4-MEO-PH)-4H-1,2,4-TRIAZOL-3-YL)THIO)-1-(4-MEO-PH)ETHANONE2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanoneEthanone, 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-1-(4-methoxyphenyl)-
Database identifiers
- CAS
498547-07-2- PubChem CID
- 991306
- EC Number
- 104-852-5
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 91.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 591
Physicochemical properties
- Boiling point
- 680.2 · 680.2±65.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 0.45 · 0.45±0.10(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
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Compound notes
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