1-acetyl-3-phenyl-1H-1,2,4-triazol-5-ylbenzylsulfide
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Basic information
- CAS
720672-99-1- Standard SMILES
CC(=O)n1nc(-c2ccccc2)nc1SCc1ccccc1- InChIKey
VZZGZMXMSCMELI-UHFFFAOYSA-N- Molecular formula
- C17H15N3OS
- Average molar mass
- 309.4 g/mol
- Monoisotopic mass
- 309.09358328
Names & identifiers
- Preferred name
- 1-acetyl-3-phenyl-1H-1,2,4-triazol-5-ylbenzylsulfide
- IUPAC
- 1-(5-benzylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)ethanone
- English name
- 1-acetyl-3-phenyl-1H-1,2,4-triazol-5-ylbenzylsulfide
- Molecular formula
- C17H15N3OS
- Molecular weight
- 309.39
Names & synonyms
1-acetyl-3-phenyl-1H-1,2,4-triazol-5-ylbenzylsulfide1-(5-benzylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)ethanoneAE-848/42278456Ethanone, 1-[3-phenyl-5-[(phenylmethyl)thio]-1H-1,2,4-triazol-1-yl]-
Database identifiers
- CAS
720672-99-1- PubChem CID
- 828575
Properties
Computed structural propertiesFilling in
- XLogP
- 3.9
- Topological polar surface area
- 73.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 367
Physicochemical properties
- Boiling point
- 519.9 · 519.9±43.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- -0.66 · -0.66±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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