2-((4-Allyl-5-((3-chloro-2-methylanilino)methyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-isopropyl-N-phenylacetamide
Basic information
- CAS
538337-29-0- Standard SMILES
C=CCn1c(CNc2cccc(Cl)c2C)nnc1SCC(=O)N(c1ccccc1)C(C)C- InChIKey
IWJYKNJBRBACET-UHFFFAOYSA-N- Molecular formula
- C24H28ClN5OS
- Average molar mass
- 470 g/mol
- Monoisotopic mass
- 469.1703094
Names & identifiers
- Preferred name
- 2-((4-Allyl-5-((3-chloro-2-methylanilino)methyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-isopropyl-N-phenylacetamide
- IUPAC
- 2-[[5-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
- English name
- SALOR-INT L442860-1EA
- Molecular formula
- C24H28ClN5OS
- Molecular weight
- 470.03
Names & synonyms
538337-29-02-({4-allyl-5-[(3-chloro-2-methylanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-isopropyl-N-phenylacetamide2-((4-Allyl-5-((3-chloro-2-methylanilino)methyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-isopropyl-N-phenylacetamideRefChem:448658644-820-22-((4-Allyl-5-(((3-chloro-2-methylphenyl)amino)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-isopropyl-N-phenylacetamideOprea1_113773Oprea1_575689AKOS002238268ST501135322-(5-{[(3-chloro-2-methylphenyl)amino]methyl}-4-prop-2-enyl(1,2,4-triazol-3-yl thio))-N-(methylethyl)-N-phenylacetamideSALOR-INT L442860-1EA
Show more names
2-((4-ALLYL-5-[(3-CHLORO-2-METHYLANILINO)METHYL]-4H-1,2,4-TRIAZOL-3-YL)SULFANYL)-N-ISOPROPYL-N-PHENYLACETAMIDEAcetamide, 2-[[5-[[(3-chloro-2-methylphenyl)amino]methyl]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]-N-(1-methylethyl)-N-phenyl-
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 88.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 603
Physicochemical properties
- Boiling point
- 660.4 · 660.4±65.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- pka
- 1.98 · 1.98±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315
- 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, 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
- H319-H335-H315
- 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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