Basic information
- CAS
478255-30-0- Standard SMILES
COc1cccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)c1- InChIKey
BGPSSFASZRAKSM-VCHYOVAHSA-N- Molecular formula
- C16H13ClN4OS
- Average molar mass
- 344.8 g/mol
- Monoisotopic mass
- 344.0498599
Names & identifiers
- Preferred name
- 5-(3-Chlorophenyl)-4-((3-methoxybenzylidene)amino)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-(3-chlorophenyl)-4-[(E)-(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Names & synonyms
5-(3-Chlorophenyl)-4-((3-methoxybenzylidene)amino)-4H-1,2,4-triazole-3-thiol478255-30-0RefChem:529849646-861-1STK579348AKOS002178932AKOS005503551ST50065683(E)-5-(3-chlorophenyl)-4-((3-methoxybenzylidene)amino)-4H-1,2,4-triazole-3-thiol4-[(1E)-2-(3-methoxyphenyl)-1-azavinyl]-5-(3-chlorophenyl)-1,2,4-triazole-3-th iol5-(3-chlorophenyl)-4-{[(E)-(3-methoxyphenyl)methylidene]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
478255-30-0- PubChem CID
- 6859366
- EC Number
- 646-861-1
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 81.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 498
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%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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