4-((3,4-Dichlorobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
497920-53-3- Standard SMILES
COc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)c(Cl)c2)c1- InChIKey
PTDFLEWFNVACPW-DJKKODMXSA-N- Molecular formula
- C16H12Cl2N4OS
- Average molar mass
- 379.3 g/mol
- Monoisotopic mass
- 378.0108876
Names & identifiers
- Preferred name
- 4-((3,4-Dichlorobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
- English name
- SALOR-INT L410861-1EA
- Molecular formula
- C16H12Cl2N4OS
- Molecular weight
- 379.26
Names & synonyms
497920-53-34-((3,4-Dichlorobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiolRefChem:509114643-757-8STK586014AKOS002172025AKOS005509080ST50059029(E)-4-((3,4-dichlorobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol4-[(1E)-2-(3,4-dichlorophenyl)-1-azavinyl]-5-(3-methoxyphenyl)-1,2,4-triazole- 3-thiol4-{[(E)-(3,4-dichlorophenyl)methylidene]amino}-5-(3-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thioneSALOR-INT L410861-1EA
Show more names
3H-1,2,4-Triazole-3-thione, 4-[[(3,4-dichlorophenyl)methylene]amino]-2,4-dihydro-5-(3-methoxyphenyl)-
Database identifiers
- CAS
497920-53-3- PubChem CID
- 6879082
- EC Number
- 643-757-8
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 81.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 530
Physicochemical properties
- Boiling point
- 500.5 · 500.5±60.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 8.04 · 8.04±0.20(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 335 · H335-H301-H319-H315-H413
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501-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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, 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. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H335-H301-H319-H315-H413
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501-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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