4-((2-Fluorobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
478257-68-0- Standard SMILES
COc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2F)c1- InChIKey
YGFGQFMLWATIMZ-VCHYOVAHSA-N- Molecular formula
- C16H13FN4OS
- Average molar mass
- 328.4 g/mol
- Monoisotopic mass
- 328.07941039
Names & identifiers
- Preferred name
- 4-((2-Fluorobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-[(E)-(2-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
- English name
- SALOR-INT L232130-1EA
- Molecular formula
- C16H13FN4OS
- Molecular weight
- 328.37
Names & synonyms
4-((2-Fluorobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol478257-68-0RefChem:509017646-775-4STK588335AKOS002172225AKOS005510821ST50059013(E)-4-((2-fluorobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol4-[(1E)-2-(2-fluorophenyl)-1-azavinyl]-5-(3-methoxyphenyl)-1,2,4-triazole-3-th iol4-{[(E)-(2-fluorophenyl)methylidene]amino}-5-(3-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thioneSALOR-INT L232130-1EA
Show more names
4-[(E)-(2-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione3H-1,2,4-Triazole-3-thione, 4-[[(2-fluorophenyl)methylene]amino]-2,4-dihydro-5-(3-methoxyphenyl)-
Database identifiers
- CAS
478257-68-0- PubChem CID
- 6879461
- EC Number
- 646-775-4
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 81.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 498
Physicochemical properties
- Boiling point
- 450.3 · 450.3±55.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 8.12 · 8.12±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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Compound notes
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