2-((5-((2,6-Dimethylanilino)methyl)-4-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(3-methylphenyl)acetamide
Basic information
- CAS
332909-24-7- Standard SMILES
Cc1cccc(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2-c2ccccc2)c1- InChIKey
MRHISXHABGFNJJ-UHFFFAOYSA-N- Molecular formula
- C26H27N5OS
- Average molar mass
- 457.6 g/mol
- Monoisotopic mass
- 457.19363168
Names & identifiers
- Preferred name
- 2-((5-((2,6-Dimethylanilino)methyl)-4-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(3-methylphenyl)acetamide
- IUPAC
- 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
Names & synonyms
332909-24-72-({5-[(2,6-dimethylanilino)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(3-methylphenyl)acetamide2-((5-((2,6-Dimethylanilino)methyl)-4-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(3-methylphenyl)acetamideRefChem:449362644-693-32-((5-(((2,6-Dimethylphenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)-N-(m-tolyl)acetamideSTL186095AKOS000564309ST50254890AG-690/407497692-(5-{[(2,6-dimethylphenyl)amino]methyl}-4-phenyl(1,2,4-triazol-3-ylthio))-N-( 3-methylphenyl)acetamide2-[(5-{[(2,6-dimethylphenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
Database identifiers
- CAS
332909-24-7- PubChem CID
- 3133283
- EC Number
- 644-693-3
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 97.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 605
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)
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 CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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