5-(5-ethylthien-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
588674-76-4- Standard SMILES
CCc1cc(-c2n[nH]c(=S)n2C)cs1- InChIKey
JNRWERUYDGXLLT-UHFFFAOYSA-N- Molecular formula
- C9H11N3S2
- Average molar mass
- 225.3 g/mol
- Monoisotopic mass
- 225.03943971
Names & identifiers
- Preferred name
- 5-(5-ethylthien-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-(5-ethylthiophen-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
- English name
- 3H-1,2,4-Triazole-3-thione,5-(5-ethyl-3-thienyl)-2,4-dihydro-4-methyl-(9CI)
- Molecular formula
- C9H11N3S2
- Molecular weight
- 225.33
Names & synonyms
588674-76-45-(5-ethylthien-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiolDTXSID40404720RefChem:300136DTXCID703555745-(5-ethylthiophen-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiolMFCD034234195-(5-ethyl-3-thienyl)-4-methyl-4H-1,2,4-triazole-3-thiol3-(5-ethylthiophen-3-yl)-4-methyl-1H-1,2,4-triazole-5-thioneALBB-003166BBL016788STK434593
Show more names
IVK/12678915-(5-ethyl-3-thienyl)-4-methyl-2H-1,2,4-triazole-3-thione5-(5-ethylthiophen-3-yl)-4-methyl-2H-1,2,4-triazole-3-thione3H-1,2,4-Triazole-3-thione, 5-(5-ethyl-3-thienyl)-2,4-dihydro-4-methyl-5-(5-ethyl-3-thienyl)-4-methyl-4H-1,2,4-triazole-3-thiol(SALTDATA: FREE)3H-1,2,4-Triazole-3-thione,5-(5-ethyl-3-thienyl)-2,4-dihydro-4-methyl-(9CI)
AKOS003290039VS-05569CS-0322867ST50842689H22594F3076815-(5-ethyl(3-thienyl))-4-methyl-1,2,4-triazole-3-thiol3-(5-ethyl-3-thienyl)-4-methyl-1H-1,2,4-triazole-5-thione
Database identifiers
- CAS
588674-76-4- PubChem CID
- 4598698
- DTXSID
DTXSID40404720
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 88 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 277
Physicochemical properties
- Boiling point
- 312.3 · 312.3±44.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 8.92 · 8.92±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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