Basic information
- CAS
627058-09-7- Standard SMILES
COc1ccc(OC)c(-n2c(-c3ccc(O)cc3O)n[nH]c2=S)c1- InChIKey
JCXIMXAVQHEUIN-UHFFFAOYSA-N- Molecular formula
- C16H15N3O4S
- Average molar mass
- 345.4 g/mol
- Monoisotopic mass
- 345.07832714
Names & identifiers
- Preferred name
- 4-[4-(2,5-dimethoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]benzene-1,3-diol
- IUPAC
- 3-(2,4-dihydroxyphenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
Names & synonyms
ZINC00552477Oprea1_150556627058-09-7MLS000766628SCHEMBL931426SCHEMBL8930938CHEMBL1366977DTXSID601325447HMS2762B18STK546151AKOS0054745174-[4-(2,5-dimethoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]benzene-1,3-diol
Show more names
SMR0004146033-(2,4-dihydroxyphenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione4-(4-(2,5-dimethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-3-yl)benzene-1,3-diol4-[4-(2,5-Dimethoxy-phenyl)-5-mercapto-4H-[1,2,4]triazol-3-yl]-benzene-1,3-diol5-(2,4-dihydroxyphenyl)-4-(2,5-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
627058-09-7- PubChem CID
- 950321
- DTXSID
DTXSID601325447- ChEMBL
CHEMBL1366977
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 504
Experimental & physicochemical properties
Solubility48.9 [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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