4-((4-CL-3-Nitrobenzylidene)amino)-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
585551-62-8- Standard SMILES
O=[N+]([O-])c1cc(/C=N/n2c(-c3ccc(F)cc3)n[nH]c2=S)ccc1Cl- InChIKey
URZCDVPSPONNAD-QGMBQPNBSA-N- Molecular formula
- C15H9ClFN5O2S
- Average molar mass
- 377.8 g/mol
- Monoisotopic mass
- 377.0149516
Names & identifiers
- Preferred name
- 4-((4-CL-3-Nitrobenzylidene)amino)-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
- English name
- SALOR-INT L410179-1EA
- Molecular formula
- C15H9ClFN5O2S
- Molecular weight
- 377.78
Names & synonyms
585551-62-84-((4-CL-3-NITROBENZYLIDENE)AMINO)-5-(4-FLUOROPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOLRefChem:509460643-797-64-((4-Chloro-3-nitrobenzylidene)amino)-3-(4-fluorophenyl)-1H-1,2,4-triazole-5(4H)-thioneSTL048990AKOS005702403AKOS024320241ST50423097(E)-4-((4-chloro-3-nitrobenzylidene)amino)-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol4-[(1E)-2-(4-chloro-3-nitrophenyl)-1-azavinyl]-5-(4-fluorophenyl)-1,2,4-triazo le-3-thiol4-{[(E)-(4-chloro-3-nitrophenyl)methylidene]amino}-5-(4-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Show more names
SALOR-INT L410179-1EA3H-1,2,4-Triazole-3-thione, 4-[[(4-chloro-3-nitrophenyl)methylene]amino]-5-(4-fluorophenyl)-2,4-dihydro-
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 591
Physicochemical properties
- Boiling point
- 489.636 · 489.636±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.576 · 1.576±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 8.589 · 8.589±0.20(predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H302-H319-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H302-H319-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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