2-[(4-Nitrophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
Basic information
- CAS
335215-45-7- Standard SMILES
O=[N+]([O-])c1ccc(CSc2nnc(-c3cccnc3)o2)cc1- InChIKey
KYGDFYAYDFGOTK-UHFFFAOYSA-N- Molecular formula
- C14H10N4O3S
- Average molar mass
- 314.32 g/mol
- Monoisotopic mass
- 314.04736137
Names & identifiers
- Preferred name
- 2-[(4-Nitrophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
- IUPAC
- 2-[(4-nitrophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
Names & synonyms
2-[(4-nitrophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole335215-45-7MLS001212943CHEMBL1598504DTXSID101319881HMS2828O033-[5-(4-Nitro-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-pyridineSTK862475AKOS000647590SMR0005189312-((4-nitrobenzyl)thio)-5-(pyridin-3-yl)-1,3,4-oxadiazole3-{5-[(4-nitrobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}pyridine
Show more names
3-(5-{[(4-NITROPHENYL)METHYL]SULFANYL}-1,3,4-OXADIAZOL-2-YL)PYRIDINE
Database identifiers
- CAS
335215-45-7- PubChem CID
- 779799
- DTXSID
DTXSID101319881- ChEMBL
CHEMBL1598504
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 374
Experimental & physicochemical properties
Solubility3.5 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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