5,6,7,8-Ethanediylidene-1H-cyclobuta(d)(1,2,4)triazolo(1,2-a)pyridazine-6(7H)-carbonitrile, hexahydro-1,3-dioxo-2-phenyl-
Basic information
- CAS
53945-57-6- Standard SMILES
N#CC12C3C4C5C3C1C(C42)n1c(=O)n(-c2ccccc2)c(=O)n15- InChIKey
DLFHPYYYIIHRHQ-UHFFFAOYSA-N- Molecular formula
- C17H12N4O2
- Average molar mass
- 304.3 g/mol
- Monoisotopic mass
- 304.09602564
Names & identifiers
- Preferred name
- 5,6,7,8-Ethanediylidene-1H-cyclobuta(d)(1,2,4)triazolo(1,2-a)pyridazine-6(7H)-carbonitrile, hexahydro-1,3-dioxo-2-phenyl-
- IUPAC
- 5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-12-carbonitrile
- English name
- 5,7-Dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-12-carbonitrile
- Molecular formula
- C17H12N4O2
- Molecular weight
- 304.3
Names & synonyms
NSC25491353945-57-6NSC 2549135,6,7,8-Ethanediylidene-1H-cyclobuta(d)(1,2,4)triazolo(1,2-a)pyridazine-6(7H)-carbonitrile, hexahydro-1,3-dioxo-2-phenyl-5,6,7,8-Ethanediylidene-1H-cyclobuta[d][1,2,4]triazolo[1,2-a]pyridazine-6(7H)-carbonitrile, hexahydro-1,3-dioxo-2-phenyl-RCL T188638AKOS024329736NSC-2549135,7,8-Ethanediylidene-1H-cyclobuta[d][1,2,4]triazolo [1,2-a]pyridazine-6(7H)-carbonitrile, hexahydro-1,3-dioxo- 2-phenyl-5,7-Dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-12-carbonitrile5,6,7,8-Ethanediylidene-1H-cyclobuta[d][1,2,4]triazolo[1,2-a]pyridazine-6(7H)-carbonitrile, hexahydro-1,3-dioxo-2-phenyl- (9CI)
Database identifiers
- CAS
53945-57-6- PubChem CID
- 429393
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 729
Physicochemical properties
- Boiling point
- 483.4 · 483.4±55.0 °C(Predicted)
- Density
- 1.79 · 1.79±0.1 g/cm3(Predicted)
- pka
- -1.29 · -1.29±0.40(Predicted)
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