3-((4-Tert-butylbenzyl)thio)-5-(4-CL-PH)-4-(4-methylphenyl)-4H-1,2,4-triazole
Basic information
- CAS
677735-77-2- Standard SMILES
Cc1ccc(-n2c(SCc3ccc(C(C)(C)C)cc3)nnc2-c2ccc(Cl)cc2)cc1- InChIKey
NBSIHMBCBHLACZ-UHFFFAOYSA-N- Molecular formula
- C26H26ClN3S
- Average molar mass
- 448 g/mol
- Monoisotopic mass
- 447.1535967
Names & identifiers
- Preferred name
- 3-((4-Tert-butylbenzyl)thio)-5-(4-CL-PH)-4-(4-methylphenyl)-4H-1,2,4-triazole
- IUPAC
- 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
Names & synonyms
677735-77-23-((4-TERT-BUTYLBENZYL)THIO)-5-(4-CL-PH)-4-(4-METHYLPHENYL)-4H-1,2,4-TRIAZOLERefChem:488697643-288-93-((4-(tert-Butyl)benzyl)thio)-5-(4-chlorophenyl)-4-(p-tolyl)-4H-1,2,4-triazoleSALOR-INT L406503-1EAZINC2262842MFCD03473849STK554607ZINC02262842AKOS001050251ZINC000002262842
Show more names
ST50085499Z198686753((4(TERTBUTYL)BENZYL)THIO)5(4CHLOROPHENYL)4(PTOLYL)4H124TRIAZOLE3((4tertbutylbenzyl)sulfanyl)5(4chlorophenyl)4(4methylphenyl)4H124triazole3(((4TERTBUTYLPHENYL)METHYL)SULFANYL)5(4CHLOROPHENYL)4(4METHYLPHENYL)4H124TRIAZOLE3((4(TERTBUTYL)PHENYL)METHYLTHIO)5(4CHLOROPHENYL)4(4METHYLPHENYL)124TRIAZOLE3((4TERTBUTYLPHENYL)METHYLSULFANYL)5(4CHLOROPHENYL)4(4METHYLPHENYL)124TRIAZOLECC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC=C(C=C3)C(C)(C)C)C4=CC=C(C=C4)Cl
Database identifiers
- CAS
677735-77-2- PubChem CID
- 1890239
- EC Number
- 643-288-9
Properties
Computed structural properties
- XLogP
- 7.7
- Topological polar surface area
- 56 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 543
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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