3-((3-Bromobenzyl)thio)-4-ethyl-5-(2-thienyl)-4H-1,2,4-triazole
Basic information
- CAS
618412-36-5- Standard SMILES
CCn1c(SCc2cccc(Br)c2)nnc1-c1cccs1- InChIKey
REDAGPVGCONLPC-UHFFFAOYSA-N- Molecular formula
- C15H14BrN3S2
- Average molar mass
- 380.3 g/mol
- Monoisotopic mass
- 378.98125
Names & identifiers
- Preferred name
- 3-((3-Bromobenzyl)thio)-4-ethyl-5-(2-thienyl)-4H-1,2,4-triazole
- IUPAC
- 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
- English name
- SALOR-INT L366331-1EA
- Molecular formula
- C15H14BrN3S2
- Molecular weight
- 380.33
Names & synonyms
618412-36-53-((3-BROMOBENZYL)THIO)-4-ETHYL-5-(2-THIENYL)-4H-1,2,4-TRIAZOLERefChem:488412649-144-13-((3-Bromobenzyl)thio)-4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazoleSTL228663AKOS0021895583-[(3-bromobenzyl)sulfanyl]-4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazoleSALOR-INT L366331-1EA4H-1,2,4-Triazole, 3-[[(3-bromophenyl)methyl]thio]-4-ethyl-5-(2-thienyl)-
Database identifiers
- CAS
618412-36-5- PubChem CID
- 3428871
- EC Number
- 649-144-1
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 84.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 334
Physicochemical properties
- Boiling point
- 547 · 547.0±60.0 °C(Predicted)
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- pka
- 0.96 · 0.96±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-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, 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-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Suppliers
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Related reactions
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Compound notes
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