4-(4-Methoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazole-3-thiol
Basic information
- CAS
69026-68-2- Standard SMILES
COc1ccc(-n2c(COc3ccc(C)cc3)n[nH]c2=S)cc1- InChIKey
QSUMVEFMJDKLOF-UHFFFAOYSA-N- Molecular formula
- C17H17N3O2S
- Average molar mass
- 327.4 g/mol
- Monoisotopic mass
- 327.10414797
Names & identifiers
- Preferred name
- 4-(4-Methoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazole-3-thiol
- IUPAC
- 4-(4-methoxyphenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
Names & synonyms
69026-68-24-(4-Methoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazole-3-thiol4-(4-Methoxyphenyl)-5-((p-tolyloxy)methyl)-4H-1,2,4-triazole-3-thiol4-(4-methoxyphenyl)-5-(4-methylphenoxymethyl)-4H-1,2,4-triazole-3-thiol4-(4-methoxyphenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole-3-thiolMLS001212153CHEMBL1469913DTXSID001325744HMS2828H09UCA02668
Show more names
SBB040365AKOS000268530SMR000516521CS-0222170ST50213589EN300-110584AJ-131/116920204-(4-Methoxyphenyl)-5-[(4-methylphenoxy)methyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
69026-68-2- PubChem CID
- 769943
- DTXSID
DTXSID001325744- ChEMBL
CHEMBL1469913
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 78.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 441
Experimental & physicochemical properties
Solubility40.3 [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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