4-Fluorobenzyl 5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-YL sulfide
Basic information
- CAS
498550-90-6- Standard SMILES
Cn1c(SCc2ccc(F)cc2)nnc1-c1ccco1- InChIKey
KHRBCCBBHNQLGX-UHFFFAOYSA-N- Molecular formula
- C14H12FN3OS
- Average molar mass
- 289.33 g/mol
- Monoisotopic mass
- 289.06851135
Names & identifiers
- Preferred name
- 4-Fluorobenzyl 5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-YL sulfide
- IUPAC
- 3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
- English name
- SALOR-INT L408042-1EA
- Molecular formula
- C14H12FN3OS
- Molecular weight
- 289.33
Names & synonyms
498550-90-64-FLUOROBENZYL 5-(2-FURYL)-4-METHYL-4H-1,2,4-TRIAZOL-3-YL SULFIDERefChem:523400643-941-83-((4-Fluorobenzyl)thio)-5-(furan-2-yl)-4-methyl-4H-1,2,4-triazole3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazoleSTL199345AKOS001356067UPCMLD0ENAT5802080:001ST50082401Z176233983-[(4-fluorobenzyl)sulfanyl]-5-(furan-2-yl)-4-methyl-4H-1,2,4-triazole
Show more names
SALOR-INT L408042-1EA4H-1,2,4-Triazole, 3-[[(4-fluorophenyl)methyl]thio]-5-(2-furanyl)-4-methyl-
Database identifiers
- CAS
498550-90-6- PubChem CID
- 860175
- EC Number
- 643-941-8
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 69.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 315
Physicochemical properties
- Boiling point
- 470.6 · 470.6±55.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 1.13 · 1.13±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-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, 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-H335
- 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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