4-Ethyl-5-[3-(4-methoxy-3-methyl-phenyl)-propyl]-4H-[1,2,4]triazole-3-thiol
Basic information
- CAS
708231-72-5- Standard SMILES
CCn1c(CCCc2ccc(OC)c(C)c2)n[nH]c1=S- InChIKey
GVPSTMOLMZIYOH-UHFFFAOYSA-N- Molecular formula
- C15H21N3OS
- Average molar mass
- 291.4 g/mol
- Monoisotopic mass
- 291.14053348
Names & identifiers
- Preferred name
- 4-Ethyl-5-[3-(4-methoxy-3-methyl-phenyl)-propyl]-4H-[1,2,4]triazole-3-thiol
- IUPAC
- 4-ethyl-3-[3-(4-methoxy-3-methylphenyl)propyl]-1H-1,2,4-triazole-5-thione
Names & synonyms
708231-72-54-Ethyl-5-[3-(4-methoxy-3-methyl-phenyl)-propyl]-4H-[1,2,4]triazole-3-thiol4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-4H-1,2,4-triazole-3-thiolMLS000671982CHEMBL1539560DTXSID401325960HMS2679M04STK1368864-ethyl-3-[3-(4-methoxy-3-methylphenyl)propyl]-1H-1,2,4-triazole-5-thioneAKOS000283321SMR000294502SR-01000279072
Show more names
SR-01000279072-14-Ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
708231-72-5- PubChem CID
- 971813
- DTXSID
DTXSID401325960- ChEMBL
CHEMBL1539560
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 69 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 372
Experimental & physicochemical properties
Solubility23.9 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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