4-Hydroxy-2-thia-7,11,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-6,10-dione
Basic information
- CAS
72195-13-2- Standard SMILES
O=C1CC2(O)CSc3nc(=O)cc(n32)N1- InChIKey
BFGFSNJHKQKTQE-UHFFFAOYSA-N- Molecular formula
- C8H7N3O3S
- Average molar mass
- 225.23 g/mol
- Monoisotopic mass
- 225.02081227
Names & identifiers
- Preferred name
- 4-Hydroxy-2-thia-7,11,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-6,10-dione
- IUPAC
- 4-hydroxy-2-thia-7,11,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-6,10-dione
Names & synonyms
NSC33542972195-13-2DTXSID70318765NSC-3354292a-Hydroxy-2a,3-dihydro-1-thia-5,8,8b-triazaacenaphthylene-4,7(2H,5H)-dione
Database identifiers
- CAS
72195-13-2- PubChem CID
- 333534
- DTXSID
DTXSID70318765
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 444
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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