3-[(4-Nitrophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine
Basic information
- CAS
894003-72-6- Standard SMILES
O=[N+]([O-])c1ccc(CSc2ccc(-c3ccccn3)nn2)cc1- InChIKey
MECJRHWRDSEQHV-UHFFFAOYSA-N- Molecular formula
- C16H12N4O2S
- Average molar mass
- 324.4 g/mol
- Monoisotopic mass
- 324.06809681
Names & identifiers
- Preferred name
- 3-[(4-Nitrophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine
- IUPAC
- 3-[(4-nitrophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine
Names & synonyms
894003-72-63-[(4-nitrophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine3-((4-nitrobenzyl)thio)-6-(pyridin-2-yl)pyridazine3-{[(4-nitrophenyl)methyl]sulfanyl}-6-(pyridin-2-yl)pyridazineMLS000678533CHEMBL1501754DTXSID101319879HMS2766F22AKOS024620289SMR000324014SR-01000019297SR-01000019297-1
Show more names
F2005-0238
Database identifiers
- CAS
894003-72-6- PubChem CID
- 7207450
- DTXSID
DTXSID101319879- ChEMBL
CHEMBL1501754
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 385
Experimental & physicochemical properties
Solubility0.5 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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