Basic information
- CAS
81549-30-6- Standard SMILES
O=C1CC2C1C1C=CC2n2c(=O)n(-c3ccccc3)c(=O)n21- InChIKey
SKOGYCZZFPFRIW-UHFFFAOYSA-N- Molecular formula
- C16H13N3O3
- Average molar mass
- 295.29 g/mol
- Monoisotopic mass
- 295.09569129
Names & identifiers
- Preferred name
- 5,8-Etheno-1H-cyclobuta(d)(1,2,4)triazolo(1,2-a)pyridazine-1,3,6(2H,7H)-trione, 5,5a,7a,8-tetrahydro-2-phenyl-
- IUPAC
- 4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5,9-trione
Names & synonyms
81549-30-6NSC254942NSC 2549425,8-Etheno-1H-cyclobuta(d)(1,2,4)triazolo(1,2-a)pyridazine-1,3,6(2H,7H)-trione, 5,5a,7a,8-tetrahydro-2-phenyl-5,8-Etheno-1H-cyclobuta[d][1,2,4]triazolo[1,2-a]pyridazine-1,3,6(2H,7H)-trione, 5,5a,7a,8-tetrahydro-2-phenyl-DTXSID601002051NSC-2549425,2,4]triazolo[1,2-a]pyridazine- 1,3,6(2H,7H)-trione, 5,5a,7a,8-tetrahydro-2-phenyl-2-Phenyltetrahydro-1H-5,8-ethenocyclobuta[d][1,2,4]triazolo[1,2-a]pyridazine-1,3,6(2H,7H)-trione
Database identifiers
- CAS
81549-30-6- PubChem CID
- 429417
- DTXSID
DTXSID601002051
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 60.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 610
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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