Phenol, 2-(4-(2-methylphenyl)-5-(propylthio)-4H-1,2,4-triazol-3-yl)-
Basic information
- CAS
81518-46-9- Standard SMILES
CCCSc1nnc(-c2ccccc2O)n1-c1ccccc1C- InChIKey
JEDRHTBAXYGKCY-UHFFFAOYSA-N- Molecular formula
- C18H19N3OS
- Average molar mass
- 325.4 g/mol
- Monoisotopic mass
- 325.12488341
Names & identifiers
- Preferred name
- Phenol, 2-(4-(2-methylphenyl)-5-(propylthio)-4H-1,2,4-triazol-3-yl)-
- IUPAC
- 2-[4-(2-methylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]phenol
- English name
- 2-(4-(2-Methylphenyl)-5-(propylthio)-4H-1,2,4-triazol-3-yl)phenol
- Molecular formula
- C18H19N3OS
- Molecular weight
- 325.43
Names & synonyms
81518-46-9Phenol, 2-(4-(2-methylphenyl)-5-(propylthio)-4H-1,2,4-triazol-3-yl)-RefChem:10948182-(4-(2-Methylphenyl)-5-(propylthio)-4H-1,2,4-triazol-3-yl)phenolBRN 5120211Phenol, 2-[4-(2-methylphenyl)-5-(propylthio)-4H-1,2,4-triazol-3-yl]-
Database identifiers
- CAS
81518-46-9- PubChem CID
- 3067446
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 76.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 370
Physicochemical properties
- Melting point
- 298 °C · 298 °C(Solv: ethanol (64-17-5))
- Boiling point
- 537 · 537.0±60.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- pka
- 8.02 · 8.02±0.35(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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