4-ethyl-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
335215-56-0- Standard SMILES
CCn1c(COc2ccc(C)cc2)n[nH]c1=S- InChIKey
GNAJXKMTYGQCMD-UHFFFAOYSA-N- Molecular formula
- C12H15N3OS
- Average molar mass
- 249.33 g/mol
- Monoisotopic mass
- 249.09358328
Names & identifiers
- Preferred name
- 4-ethyl-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-ethyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
- English name
- 4-Ethyl-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
- Molecular formula
- C12H15N3OS
- Molecular weight
- 249.33
Names & synonyms
335215-56-04-ethyl-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol4-ethyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thioneMFCD018086884-Ethyl-5-p-tolyloxymethyl-4H-[1,2,4]triazole-3-thiol4-Ethyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazole-3-thiolWAY-3006534-ethyl-5-(4-methylphenoxymethyl)-4H-1,2,4-triazole-3-thiol4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole-3-thiolSCHEMBL1544877DTXSID50354348ALBB-003396
Show more names
AKOS BBS-00003410TIMTEC-BB SBB009437CHEMBRDG-BB 3018078ART-CHEM-BB B0180784-ethyl-5-[(4-methylphenoxy)methyl]-2H-1,2,4-triazole-3-thione4-ethyl-3-[(4-methylphenoxy)methyl]-1H-1，2，4-triazole-5-thione3H-1,2,4-Triazole-3-thione, 4-ethyl-2,4-dihydro-5-[(4-methylphenoxy)methyl]-
BBL017395SBB009437STK445510AKOS000268517ST090123VS-06122CS-0308191EN300-110580
Database identifiers
- CAS
335215-56-0- PubChem CID
- 769947
- DTXSID
DTXSID50354348
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 69 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 311
Physicochemical properties
- Boiling point
- 356.4 · 356.4±44.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 8.23 · 8.23±0.20(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
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
- hazard_code
- Xi
- hazard_class
- IRRITANT
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Compound notes
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