4-((2-Furylmethylene)amino)-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
478256-05-2- Standard SMILES
Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccco2)c1- InChIKey
ZKLNVNFJFOJFNL-OQLLNIDSSA-N- Molecular formula
- C14H12N4OS
- Average molar mass
- 284.34 g/mol
- Monoisotopic mass
- 284.07318219
Names & identifiers
- Preferred name
- 4-((2-Furylmethylene)amino)-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
Names & synonyms
4-((2-FURYLMETHYLENE)AMINO)-5-(3-METHYLPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOLRefChem:509031646-911-2MLS000332345478256-05-2SMR0004349804-((Furan-2-ylmethylene)amino)-5-(m-tolyl)-4H-1,2,4-triazole-3-thiol4-{[1-Furan-2-yl-meth-(E)-ylidene]-amino}-5-m-tolyl-4H-[1,2,4]triazole-3-thiolcid_951390CHEMBL3189233BDBM80275DTXSID301322620
Show more names
STK577470AKOS002175161AKOS0055018844-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thioneST500589064-(2-furfurylideneamino)-3-(m-tolyl)-1H-1,2,4-triazole-5-thione(E)-4-((furan-2-ylmethylene)amino)-5-(m-tolyl)-4H-1,2,4-triazole-3-thiol4-((1E)-2-(2-furyl)-1-azavinyl)-5-(3-methylphenyl)-1,2,4-triazole-3-thiol
Database identifiers
- CAS
478256-05-2- PubChem CID
- 6879730
- DTXSID
DTXSID301322620- ChEMBL
CHEMBL3189233- EC Number
- 646-911-2
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 85.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 437
Experimental & physicochemical properties
Solubility29.4 [ug/mL] (The mean of the results at pH 7.4)
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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