4-(3-methylbutyl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
854035-84-0- Standard SMILES
CC(C)CCn1c(COc2ccccc2)n[nH]c1=S- InChIKey
SSXZGMOCHMKNCC-UHFFFAOYSA-N- Molecular formula
- C14H19N3OS
- Average molar mass
- 277.39 g/mol
- Monoisotopic mass
- 277.12488341
Names & identifiers
- Preferred name
- 4-(3-methylbutyl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
- English name
- 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-(3-methylbutyl)-5-(phenoxymethyl)-
- Molecular formula
- C14H19N3OS
- Molecular weight
- 277.39
Names & synonyms
4-(3-methylbutyl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol854035-84-04-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thioneMLS000771936CHEMBL1534345DTXSID801321091HMS2690K07EJB03584AKOS005199310NCGC00330723-01SMR000376552CS-0231640
Show more names
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-(3-methylbutyl)-5-(phenoxymethyl)-
EN300-10918G36543AB00591373-07Z906675984-isopentyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione4-(3-methylbutyl)-3-(phenoxymethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione4-(3-Methylbutyl)-5-(phenoxymethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
854035-84-0- PubChem CID
- 3298745
- DTXSID
DTXSID801321091- ChEMBL
CHEMBL1534345
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 69 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 338
Experimental & physicochemical properties
Solubility1.7 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 374.4 · 374.4±44.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 8.23 · 8.23±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
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Compound notes
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