4-ethyl-5-(1-phenoxyethyl)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
403990-82-9- Standard SMILES
CCn1c(C(C)Oc2ccccc2)n[nH]c1=S- InChIKey
IQQLIRYLDUFNFD-UHFFFAOYSA-N- Molecular formula
- C12H15N3OS
- Average molar mass
- 249.33 g/mol
- Monoisotopic mass
- 249.09358328
Names & identifiers
- Preferred name
- 4-ethyl-5-(1-phenoxyethyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-ethyl-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione
- English name
- ART-CHEM-BB B018128
- Molecular formula
- C12H15N3OS
- Molecular weight
- 249.33
Names & synonyms
4-ethyl-5-(1-phenoxyethyl)-4H-1,2,4-triazole-3-thiol403990-82-94-ethyl-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thioneMFCD04057936ART-CHEM-BB B018128DTXSID60387945ALBB-003444BBL013334STK115063AKOS000283317AKOS017258942VS-03759
Show more names
CHEMBRDG-BB 3018128TIMTEC-BB SBB0094563H-1,2,4-Triazole-3-thione, 4-ethyl-2,4-dihydro-5-(1-phenoxyethyl)-4-ethyl-5-(1-phenoxyethyl)-4H-1,2,4-triazole-3-thiol(SALTDATA: FREE)
CS-0316003ST50848433H22827F3077874-ethyl-5-(phenoxyethyl)-1,2,4-triazole-3-thiol4-Ethyl-5-(1-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
403990-82-9- PubChem CID
- 2947733
- DTXSID
DTXSID60387945
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
- 313
Physicochemical properties
- 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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