3-(3,4-Dimethoxyphenyl)-5-((2-methylbenzyl)thio)-4H-1,2,4-triazol-4-ylamine
Basic information
- CAS
578734-96-0- Standard SMILES
COc1ccc(-c2nnc(SCc3ccccc3C)n2N)cc1OC- InChIKey
NJSDDHHBVRWXED-UHFFFAOYSA-N- Molecular formula
- C18H20N4O2S
- Average molar mass
- 356.4 g/mol
- Monoisotopic mass
- 356.13069707
Names & identifiers
- Preferred name
- 3-(3,4-Dimethoxyphenyl)-5-((2-methylbenzyl)thio)-4H-1,2,4-triazol-4-ylamine
- IUPAC
- 3-(3,4-dimethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
Names & synonyms
578734-96-03-(3,4-DIMETHOXYPHENYL)-5-((2-METHYLBENZYL)THIO)-4H-1,2,4-TRIAZOL-4-YLAMINERefChem:491451644-120-73-(3,4-Dimethoxyphenyl)-5-((2-methylbenzyl)thio)-4H-1,2,4-triazol-4-amineSTL341997AKOS001419924ST500843723-(3,4-dimethoxyphenyl)-5-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine5-(3,4-dimethoxyphenyl)-3-[(2-methylphenyl)methylthio]-1,2,4-triazole-4-ylamin e
Database identifiers
- CAS
578734-96-0- PubChem CID
- 1993572
- EC Number
- 644-120-7
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 417
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%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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