4-ethyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
174574-01-7- Standard SMILES
CCn1c(-c2ccccc2C)n[nH]c1=S- InChIKey
JRKZFRVTJOFXHV-UHFFFAOYSA-N- Molecular formula
- C11H13N3S
- Average molar mass
- 219.31 g/mol
- Monoisotopic mass
- 219.0830186
Names & identifiers
- Preferred name
- 4-ethyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-ethyl-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
- English name
- 4-Ethyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
- Molecular formula
- C11H13N3S
- Molecular weight
- 219.31
Names & synonyms
4-ethyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol174574-01-7MFCD038062324-ethyl-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione4-Ethyl-5-(o-tolyl)-4H-1,2,4-triazole-3-thiol4-ethyl-5-(2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione4-ethyl-5-(2-methylphenyl)-1,2,4-triazole-3-thiolCBMicro_045987SCHEMBL8978522SCHEMBL19549093SCHEMBL21964209DTXSID70351490
Show more names
AKOS BBS-00003349ART-CHEM-BB B017976CHEMBRDG-BB 30179763H-1,2,4-Triazole-3-thione, 4-ethyl-2,4-dihydro-5-(2-methylphenyl)-4-ethyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol(SALTDATA: FREE)
ALBB-003262BBL015317CCG-21063SBB040331STK106548STK114771AKOS000100191AKOS000649506
Database identifiers
- CAS
174574-01-7- PubChem CID
- 701675
- DTXSID
DTXSID70351490
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 288
Physicochemical properties
- Boiling point
- 307.2 · 307.2±35.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- pka
- 8.37 · 8.37±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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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