Basic information
- CAS
497922-07-3- Standard SMILES
CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(-c3ccccc3)cc2)c1- InChIKey
KAKNTLJSBJEVHM-LFVJCYFKSA-N- Molecular formula
- C23H20N4OS
- Average molar mass
- 400.5 g/mol
- Monoisotopic mass
- 400.13578245
Names & identifiers
- Preferred name
- 4-(((1,1'-Biphenyl)-4-ylmethylene)amino)5-(3-ethoxy-PH)4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-(3-ethoxyphenyl)-4-[(E)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
- English name
- SALOR-INT L467502-1EA
- Molecular formula
- C23H20N4OS
- Molecular weight
- 400.5
Names & synonyms
497922-07-3RefChem:5084914-(((1,1'-Biphenyl)-4-ylmethylene)amino)5-(3-ethoxy-PH)4H-1,2,4-triazole-3-thiol656-973-24-(([1,1'-Biphenyl]-4-ylmethylene)amino)-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5(4H)-thioneSTK582105AKOS005505736AKOS024417530(E)-4-(([1,1'-biphenyl]-4-ylmethylene)amino)-5-(3-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol4-{[(E)-[1,1'-biphenyl]-4-ylmethylidene]amino}-5-(3-ethoxyphenyl)-4H-1,2,4-triazol-3-yl hydrosulfide4-{[(E)-biphenyl-4-ylmethylidene]amino}-5-(3-ethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thioneSALOR-INT L467502-1EA
Show more names
3H-1,2,4-Triazole-3-thione, 4-[([1,1'-biphenyl]-4-ylmethylene)amino]-5-(3-ethoxyphenyl)-2,4-dihydro-
Database identifiers
Properties
Computed structural properties
- XLogP
- 5.2
- 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
- 608
Physicochemical properties
- Boiling point
- 550.5 · 550.5±60.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 8.26 · 8.26±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H413-H335-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-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
- H302-H315-H413-H335-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers4 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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