Basic information
- CAS
84249-83-2- Standard SMILES
O=[N+]([O-])c1ccc(NCn2nc(-c3ccncc3)oc2=S)cc1- InChIKey
MSQFAJWXSDENJN-UHFFFAOYSA-N- Molecular formula
- C14H11N5O3S
- Average molar mass
- 329.34 g/mol
- Monoisotopic mass
- 329.0582604
Names & identifiers
- Preferred name
- 1,3,4-Oxadiazole-2(3H)-thione, 3-(((4-nitrophenyl)amino)methyl)-5-(4-pyridinyl)-
- IUPAC
- 3-[(4-nitroanilino)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
Names & synonyms
84249-83-21,3,4-Oxadiazole-2(3H)-thione, 3-(((4-nitrophenyl)amino)methyl)-5-(4-pyridinyl)-DTXSID602331703-(((4-Nitrophenyl)amino)methyl)-5-(4-pyridinyl)-1,3,4-oxadiazole-2(3H)-thioneRefChem:216932DTXCID601556613-(((4-Nitrophenyl)amino)methyl)-5-(pyridin-4-yl)-1,3,4-oxadiazole-2(3H)-thione3-{[(4-nitrophenyl)amino]methyl}-5-(pyridin-4-yl)-1,3,4-oxadiazole-2(3h)-thione3-[(4-nitroanilino)methyl]-5-(4-pyridyl)-1,3,4-oxadiazole-2-thione3-[(4-Nitroanilino)methyl]-5-(pyridin-4-yl)-1,3,4-oxadiazole-2(3H)-thione3-{[(4-Nitrophenyl)amino]methyl}-5-(4-pyridyl)-1,3,4-oxadiazoline-2-thione
Database identifiers
- CAS
84249-83-2- PubChem CID
- 487668
- DTXSID
DTXSID60233170
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 481
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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