2-(4-Allyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
Basic information
- CAS
618880-09-4- Standard SMILES
C=CCn1c(SCc2cccc(F)c2)nnc1-c1ccccn1- InChIKey
CMYVRKAHSLZZKX-UHFFFAOYSA-N- Molecular formula
- C17H15FN4S
- Average molar mass
- 326.4 g/mol
- Monoisotopic mass
- 326.10014583
Names & identifiers
- Preferred name
- 2-(4-Allyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
- IUPAC
- 2-[5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
- English name
- SALOR-INT L414786-1EA
- Molecular formula
- C17H15FN4S
- Molecular weight
- 326.39
Names & synonyms
2-(4-Allyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-yl)pyridine618880-09-4RefChem:456642637-405-2STL339790AKOS002188608ST500815782-{5-[(3-fluorobenzyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}pyridine3-[(3-fluorophenyl)methylthio]-4-prop-2-enyl-5-(2-pyridyl)-1,2,4-triazoleSALOR-INT L414786-1EAPyridine, 2-[5-[[(3-fluorophenyl)methyl]thio]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]-
Database identifiers
- CAS
618880-09-4- PubChem CID
- 933944
- EC Number
- 637-405-2
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 68.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 384
Physicochemical properties
- Boiling point
- 518.9 · 518.9±60.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- 0 · 0+-.0.19(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H315
- 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, 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
- H335-H319-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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