2,4-Dihydro-5-[(2-oxo-2-phenylethyl)thio]-4-(2-phenylethyl)-3H-1,2,4-triazol-3-one
Basic information
- CAS
1004195-39-4- Standard SMILES
O=C(CSc1n[nH]c(=O)n1CCc1ccccc1)c1ccccc1- InChIKey
RNVBMKMZFOJHTR-UHFFFAOYSA-N- Molecular formula
- C18H17N3O2S
- Average molar mass
- 339.4 g/mol
- Monoisotopic mass
- 339.10414797
Names & identifiers
- Preferred name
- 2,4-Dihydro-5-[(2-oxo-2-phenylethyl)thio]-4-(2-phenylethyl)-3H-1,2,4-triazol-3-one
- IUPAC
- 3-phenacylsulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
Names & synonyms
DTXSID801130810AKOS0083913072,4-Dihydro-5-[(2-oxo-2-phenylethyl)thio]-4-(2-phenylethyl)-3H-1,2,4-triazol-3-one1004195-39-45-[(2-Oxo-2-phenylethyl)sulfanyl]-4-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
Database identifiers
- CAS
1004195-39-4- PubChem CID
- 7445871
- DTXSID
DTXSID801130810
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 87.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 483
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Compound notes
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