5-(3-Chlorophenyl)-4-((4-methylbenzylidene)amino)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
478255-12-8- Standard SMILES
Cc1ccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)cc1- InChIKey
KPONNSOFNJSYDD-VCHYOVAHSA-N- Molecular formula
- C16H13ClN4S
- Average molar mass
- 328.8 g/mol
- Monoisotopic mass
- 328.0549453
Names & identifiers
- Preferred name
- 5-(3-Chlorophenyl)-4-((4-methylbenzylidene)amino)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-(3-chlorophenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
- English name
- SALOR-INT L229830-1EA
- Molecular formula
- C16H13ClN4S
- Molecular weight
- 328.82
Names & synonyms
5-(3-Chlorophenyl)-4-((4-methylbenzylidene)amino)-4H-1,2,4-triazole-3-thiol478255-12-8RefChem:529859646-843-3STK593237AKOS002178758AKOS005515137ST50065667(E)-5-(3-chlorophenyl)-4-((4-methylbenzylidene)amino)-4H-1,2,4-triazole-3-thiol4-[(1E)-2-(4-methylphenyl)-1-azavinyl]-5-(3-chlorophenyl)-1,2,4-triazole-3-thi ol5-(3-chlorophenyl)-4-{[(E)-(4-methylphenyl)methylidene]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thioneSALOR-INT L229830-1EA
Show more names
3H-1,2,4-Triazole-3-thione, 5-(3-chlorophenyl)-2,4-dihydro-4-[[(4-methylphenyl)methylene]amino]-
Database identifiers
- CAS
478255-12-8- PubChem CID
- 6859352
- EC Number
- 646-843-3
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 471
Physicochemical properties
- Boiling point
- 450.9 · 450.9±55.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 8.08 · 8.08±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335-H302-H413
- 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, P273, 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
- H319-H315-H335-H302-H413
- 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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