5-(2-Ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
19982-35-5- Standard SMILES
CCOc1ccccc1-c1nc(=S)[nH][nH]1- InChIKey
DAAVINWNKVQDMO-UHFFFAOYSA-N- Molecular formula
- C10H11N3OS
- Average molar mass
- 221.28 g/mol
- Monoisotopic mass
- 221.06228316
Names & identifiers
- Preferred name
- 5-(2-Ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 5-(2-ethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
- English name
- 5-(2-Ethoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
- Molecular formula
- C10H11N3OS
- Molecular weight
- 221.28
Names & synonyms
19982-35-55-(2-Ethoxyphenyl)-4H-1,2,4-triazole-3-thiolDTXSID70355897RefChem:299438DTXCID803069565-(2-Ethoxy-phenyl)-4H-[1,2,4]triazole-3-thiol5-(2-ethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione5-(2-Ethoxyphenyl)-1H-1,2,4-triazole-3-thiolCBMicro_014011SCHEMBL31429050HMS1672F08SMSF0008109
Show more names
3H-1,2,4-Triazole-3-thione, 5-(2-ethoxyphenyl)-1,2-dihydro-
STL324445AKOS000301366CB07449BIM-0013787.P001CS-0360549ST502356775-(2-Ethoxyphenyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
19982-35-5- PubChem CID
- 818062
- DTXSID
DTXSID70355897
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 77.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 280
Physicochemical properties
- Boiling point
- 332.7 · 332.7±44.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 8.43 · 8.43±0.20(Predicted)
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22
- 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
- risk_code
- 22
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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