2-({4-Allyl-5-[(3-chloroanilino)methyl]-4H-1,2,4-triazol-3-YL}sulfanyl)-N-(4-methylphenyl)acetamide
Basic information
- CAS
538337-34-7- Standard SMILES
C=CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1ccc(C)cc1- InChIKey
OPAQEEAUCDROAB-UHFFFAOYSA-N- Molecular formula
- C21H22ClN5OS
- Average molar mass
- 428 g/mol
- Monoisotopic mass
- 427.1233592
Names & identifiers
- Preferred name
- 2-({4-Allyl-5-[(3-chloroanilino)methyl]-4H-1,2,4-triazol-3-YL}sulfanyl)-N-(4-methylphenyl)acetamide
- IUPAC
- 2-[[5-[(3-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
- English name
- SALOR-INT L442917-1EA
- Molecular formula
- C21H22ClN5OS
- Molecular weight
- 427.95
Names & synonyms
538337-34-72-({4-allyl-5-[(3-chloroanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-methylphenyl)acetamide2-((4-ALLYL-5-((3-CHLOROANILINO)METHYL)-4H-1,2,4-TRIAZOL-3-YL)SULFANYL)-N-(4-METHYLPHENYL)ACETAMIDERefChem:448664644-851-12-((4-Allyl-5-(((3-chlorophenyl)amino)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(p-tolyl)acetamideSTL186040AKOS002238582ST501135872-(5-{[(3-chlorophenyl)amino]methyl}-4-prop-2-enyl(1,2,4-triazol-3-ylthio))-N- (4-methylphenyl)acetamide2-{[5-{[(3-chlorophenyl)amino]methyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methylphenyl)acetamideSALOR-INT L442917-1EA
Show more names
2-((4-ALLYL-5-[(3-CHLOROANILINO)METHYL]-4H-1,2,4-TRIAZOL-3-YL)SULFANYL)-N-(4-METHYLPHENYL)ACETAMIDEAcetamide, 2-[[5-[[(3-chlorophenyl)amino]methyl]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]-N-(4-methylphenyl)-
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 97.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 531
Physicochemical properties
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 13.07 · 13.07±0.70(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H413-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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
- H319-H315-H413-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Suppliers
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Related reactions
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Compound notes
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