5-(3-Ethoxyphenyl)-4-((4-methoxybenzylidene)amino)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
497921-80-9- Standard SMILES
CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)cc2)c1- InChIKey
PJDAGGJDWHDQCR-XDHOZWIPSA-N- Molecular formula
- C18H18N4O2S
- Average molar mass
- 354.4 g/mol
- Monoisotopic mass
- 354.115047
Names & identifiers
- Preferred name
- 5-(3-Ethoxyphenyl)-4-((4-methoxybenzylidene)amino)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-(3-ethoxyphenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Names & synonyms
497921-80-95-(3-Ethoxyphenyl)-4-((4-methoxybenzylidene)amino)-4H-1,2,4-triazole-3-thiolRefChem:529920655-695-9STK586781AKOS002172212AKOS005509376ST50059225(E)-5-(3-ethoxyphenyl)-4-((4-methoxybenzylidene)amino)-4H-1,2,4-triazole-3-thiol4-[(1E)-2-(4-methoxyphenyl)-1-azavinyl]-5-(3-ethoxyphenyl)-1,2,4-triazole-3-th iol5-(3-ethoxyphenyl)-4-{[(E)-(4-methoxyphenyl)methylidene]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thione5-(3-ethoxyphenyl)-4-{[(E)-(4-methoxyphenyl)methylidene]amino}-4H-1,2,4-triazol-3-yl hydrosulfide
Database identifiers
- CAS
497921-80-9- PubChem CID
- 6880486
- EC Number
- 655-695-9
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
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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