Basic information
- CAS
893998-39-5- Standard SMILES
O=C(CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1)N1CCCCC1- InChIKey
WDFJGGBIGHKLHI-UHFFFAOYSA-N- Molecular formula
- C17H18N4O3S
- Average molar mass
- 358.4 g/mol
- Monoisotopic mass
- 358.10996162
Names & identifiers
- Preferred name
- 2-[6-(3-Nitrophenyl)pyridazin-3-yl]sulfanyl-1-piperidin-1-ylethanone
- IUPAC
- 2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-1-piperidin-1-ylethanone
Names & synonyms
893998-39-52-{[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl}-1-(piperidin-1-yl)ethan-1-one2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-1-piperidin-1-ylethanone2-((6-(3-nitrophenyl)pyridazin-3-yl)thio)-1-(piperidin-1-yl)ethanoneMLS000678600CHEMBL1303606DTXSID201329059HMS2726H24AKOS024618297SMR000323837F1899-0582
Database identifiers
- CAS
893998-39-5- PubChem CID
- 7205907
- DTXSID
DTXSID201329059- ChEMBL
CHEMBL1303606
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 467
Experimental & physicochemical properties
Solubility21 [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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