4-ethyl-5-[(4-ethylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
491647-36-0- Standard SMILES
CCc1ccc(OCc2n[nH]c(=S)n2CC)cc1- InChIKey
ITBHNGPSDUFBRH-UHFFFAOYSA-N- Molecular formula
- C13H17N3OS
- Average molar mass
- 263.36 g/mol
- Monoisotopic mass
- 263.10923335
Names & identifiers
- Preferred name
- 4-ethyl-5-[(4-ethylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-ethyl-3-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
- English name
- ART-CHEM-BB B018099
- Molecular formula
- C13H17N3OS
- Molecular weight
- 263.36
Names & synonyms
491647-36-04-ethyl-5-[(4-ethylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol4-Ethyl-5-((4-ethylphenoxy)methyl)-4H-1,2,4-triazole-3-thiol4-ethyl-3-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazole-5-thioneMFCD02745535Oprea1_537843DTXSID50357692ALBB-003417BBL015323STK415340AKOS000659721VS-04905
Show more names
ART-CHEM-BB B018099CHEMBRDG-BB 3018099TIMTEC-BB SBB0094473H-1,2,4-Triazole-3-thione, 4-ethyl-5-[(4-ethylphenoxy)methyl]-2,4-dihydro-4-ethyl-5-[(4-ethylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol(SALTDATA: FREE)
CS-0317729ST50848102H22801AN-648/42152089F3077674-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazole-3-thiol4-ethyl-5-[(4-ethylphenoxy)methyl]-4H-1,2,4-triazol-3-ylhydrosulfide4-Ethyl-5-[(4-ethylphenoxy)methyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
491647-36-0- PubChem CID
- 862876
- DTXSID
DTXSID50357692
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 69 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 324
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
Loading…