5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
669705-44-6- Standard SMILES
CCn1c(COc2cccc(C)c2C)n[nH]c1=S- InChIKey
VETCDUKXEFDLTR-UHFFFAOYSA-N- Molecular formula
- C13H17N3OS
- Average molar mass
- 263.36 g/mol
- Monoisotopic mass
- 263.10923335
Names & identifiers
- Preferred name
- 5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
- English name
- ART-CHEM-BB B018087
- Molecular formula
- C13H17N3OS
- Molecular weight
- 263.36
Names & synonyms
5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol669705-44-63-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione5-((2,3-Dimethylphenoxy)methyl)-4-ethyl-4H-1,2,4-triazole-3-thiolMFCD04057914DTXSID30359578ALBB-003405BBL014068STK411838AKOS000608163ST089865VS-04157
Show more names
ART-CHEM-BB B018087CHEMBRDG-BB 3018087TIMTEC-BB SBB0094403H-1,2,4-Triazole-3-thione, 5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-2,4-dihydro-5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol(SALTDATA: FREE)
CS-0317366H22790F3077635-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole-3-thiol5-[(2,3-Dimethylphenoxy)methyl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
669705-44-6- PubChem CID
- 972923
- DTXSID
DTXSID30359578
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 69 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 345
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
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Compound notes
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