2-((5-(((4-Methylphenyl)sulfanyl)methyl)-4-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(3-(trifluoromethyl)phenyl)acetamide
Basic information
- CAS
539808-45-2- Standard SMILES
Cc1ccc(SCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2-c2ccccc2)cc1- InChIKey
QITFDBHEHGCEJS-UHFFFAOYSA-N- Molecular formula
- C25H21F3N4OS2
- Average molar mass
- 514.6 g/mol
- Monoisotopic mass
- 514.11088814
Names & identifiers
- Preferred name
- 2-((5-(((4-Methylphenyl)sulfanyl)methyl)-4-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(3-(trifluoromethyl)phenyl)acetamide
- IUPAC
- 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
- English name
- SALOR-INT L443980-1EA
- Molecular formula
- C25H21F3N4OS2
- Molecular weight
- 514.59
Names & synonyms
2-[(5-{[(4-methylphenyl)sulfanyl]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide539808-45-22-((5-(((4-Methylphenyl)sulfanyl)methyl)-4-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(3-(trifluoromethyl)phenyl)acetamideRefChem:449355644-718-82-((4-Phenyl-5-((p-tolylthio)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(3-(trifluoromethyl)phenyl)acetamideSTK680710AKOS002382729SALOR-INT L443980-1EAAcetamide, 2-[[5-[[(4-methylphenyl)thio]methyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-N-[3-(trifluoromethyl)phenyl]-2-[(5-([(4-METHYLPHENYL)SULFANYL]METHYL)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]-N-[3-(TRIFLUOROMETHYL)PHENYL]ACETAMIDE
Database identifiers
- CAS
539808-45-2- PubChem CID
- 4356288
- EC Number
- 644-718-8
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 672
Physicochemical properties
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 12.38 · 12.38±0.70(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H413-H319-H302
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H335-H413-H319-H302
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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