4-({(E)-[4-(Benzyloxy)phenyl]methylidene}amino)-5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
478254-60-3- Standard SMILES
S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1ccc(OCc2ccccc2)cc1- InChIKey
YVPKMKNRHILFSZ-ZVHZXABRSA-N- Molecular formula
- C22H17ClN4OS
- Average molar mass
- 420.9 g/mol
- Monoisotopic mass
- 420.08116
Names & identifiers
- Preferred name
- 4-({(E)-[4-(Benzyloxy)phenyl]methylidene}amino)-5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-(3-chlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
- English name
- SALOR-INT L229288-1EA
- Molecular formula
- C22H17ClN4OS
- Molecular weight
- 420.92
Names & synonyms
478254-60-34-({(E)-[4-(benzyloxy)phenyl]methylidene}amino)-5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol4-(((E)-(4-(BENZYLOXY)PHENYL)METHYLIDENE)AMINO)-5-(3-CHLOROPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOLRefChem:508675647-532-5CHEMBL4764820STK594516AKOS002178685AKOS005515901ST50065629(E)-4-((4-(benzyloxy)benzylidene)amino)-5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol4-({(E)-[4-(benzyloxy)phenyl]methylidene}amino)-5-(3-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Show more names
SALOR-INT L229288-1EA4-(((E)-[4-(BENZYLOXY)PHENYL]METHYLIDENE)AMINO)-5-(3-CHLOROPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL3H-1,2,4-Triazole-3-thione, 5-(3-chlorophenyl)-2,4-dihydro-4-[[[4-(phenylmethoxy)phenyl]methylene]amino]-
4-{(1E)-2-[4-(phenylmethoxy)phenyl]-1-azavinyl}-5-(3-chlorophenyl)-1,2,4-triaz ole-3-thiol
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 81.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 614
Physicochemical properties
- Boiling point
- 561.4 · 561.4±60.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 8 · 8.00±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H319-H302-H413
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-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
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
- H315-H335-H319-H302-H413
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
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Related reactions
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Compound notes
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