5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol
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Basic information
- CAS
588673-43-2- Standard SMILES
CC(Oc1ccc(C(C)(C)C)cc1)c1n[nH]c(=S)n1C- InChIKey
JGNUIOGFUDACOT-UHFFFAOYSA-N- Molecular formula
- C15H21N3OS
- Average molar mass
- 291.4 g/mol
- Monoisotopic mass
- 291.14053348
Names & identifiers
- Preferred name
- 5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione
- English name
- ART-CHEM-BB B018168
- Molecular formula
- C15H21N3OS
- Molecular weight
- 291.41
Names & synonyms
588673-43-25-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol3-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione5-(1-(4-(tert-Butyl)phenoxy)ethyl)-4-methyl-4H-1,2,4-triazole-3-thiolMFCD03943462Oprea1_673973DTXSID90392880ALBB-003485BBL016754STK434078AKOS003293743AKOS016051008
Show more names
CHEMBRDG-BB 3018168ART-CHEM-BB B0181685-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol(SALTDATA: FREE)3H-1,2,4-Triazole-3-thione, 5-[1-[4-(1,1-dimethylethyl)phenoxy]ethyl]-2,4-dihydro-4-methyl-
VS-05538CS-0322875ST50842731H22868F3078155-{[4-(tert-butyl)phenoxy]ethyl}-4-methyl-1,2,4-triazole-3-thiol5-[1-(4-tert-Butylphenoxy)ethyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
588673-43-2- PubChem CID
- 3480892
- DTXSID
DTXSID90392880
Properties
Computed structural propertiesFilling in
- XLogP
- 3.7
- Topological polar surface area
- 69 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 394
Physicochemical properties
- Boiling point
- 382.8 · 382.8±52.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- pka
- 8.82 · 8.82±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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