2-((5-((4-Tert-butylphenoxy)methyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-mesitylacetamide
Basic information
- CAS
539808-77-0- Standard SMILES
Cc1ccc(-n2c(COc3ccc(C(C)(C)C)cc3)nnc2SCC(=O)Nc2c(C)cc(C)cc2C)cc1- InChIKey
BMSATKMVTVPPEQ-UHFFFAOYSA-N- Molecular formula
- C31H36N4O2S
- Average molar mass
- 528.7 g/mol
- Monoisotopic mass
- 528.25589758
Names & identifiers
- Preferred name
- 2-((5-((4-Tert-butylphenoxy)methyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-mesitylacetamide
- IUPAC
- 2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
- English name
- SALOR-INT L444162-1EA
- Molecular formula
- C31H36N4O2S
- Molecular weight
- 528.71
Names & synonyms
539808-77-02-{[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-mesitylacetamide2-((5-((4-Tert-butylphenoxy)methyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-mesitylacetamideRefChem:449407644-737-12-((5-((4-(tert-Butyl)phenoxy)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-mesitylacetamide2-({5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2,4,6-trimethylphenyl)acetamideSTK680600AKOS016355194SALOR-INT L444162-1EA2-([5-[(4-TERT-BUTYLPHENOXY)METHYL]-4-(4-METHYLPHENYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL)-N-MESITYLACETAMIDEAcetamide, 2-[[5-[[4-(1,1-dimethylethyl)phenoxy]methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio]-N-(2,4,6-trimethylphenyl)-
Database identifiers
- CAS
539808-77-0- PubChem CID
- 5160908
- EC Number
- 644-737-1
Properties
Computed structural properties
- XLogP
- 7.5
- Topological polar surface area
- 94.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 733
Physicochemical properties
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- pka
- 12.94 · 12.94±0.70(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H413-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H413-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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