4-((4-Ethoxybenzylidene)amino)-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
478256-63-2- Standard SMILES
CCOc1ccc(/C=N/n2c(-c3ccccc3OC)n[nH]c2=S)cc1- InChIKey
QCHRNTIZOTVPKO-XDHOZWIPSA-N- Molecular formula
- C18H18N4O2S
- Average molar mass
- 354.4 g/mol
- Monoisotopic mass
- 354.115047
Names & identifiers
- Preferred name
- 4-((4-Ethoxybenzylidene)amino)-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
- English name
- SALOR-INT L231460-1EA
- Molecular formula
- C18H18N4O2S
- Molecular weight
- 354.43
Names & synonyms
4-((4-Ethoxybenzylidene)amino)-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol478256-63-2RefChem:509471646-730-9STK595373AKOS002171876AKOS005516844ST50058954(E)-4-((4-ethoxybenzylidene)amino)-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol4-[(1E)-2-(4-ethoxyphenyl)-1-azavinyl]-5-(2-methoxyphenyl)-1,2,4-triazole-3-th iol4-{[(E)-(4-ethoxyphenyl)methylidene]amino}-5-(2-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thioneSALOR-INT L231460-1EA
Show more names
3H-1,2,4-Triazole-3-thione, 4-[[(4-ethoxyphenyl)methylene]amino]-2,4-dihydro-5-(2-methoxyphenyl)-
Database identifiers
- CAS
478256-63-2- PubChem CID
- 6878624
- EC Number
- 646-730-9
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 90.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 517
Physicochemical properties
- Boiling point
- 490.5 · 490.5±55.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- 8.12 · 8.12±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H319-H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-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
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
- H315-H335-H319-H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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