Basic information
- CAS
13976-27-7- Standard SMILES
c1ccc(Cn2cnc3nnn4ncnc4c32)cc1- InChIKey
XPIBSOIHQICYGR-UHFFFAOYSA-N- Molecular formula
- C12H9N7
- Average molar mass
- 251.25 g/mol
- Monoisotopic mass
- 251.09194332
Names & identifiers
- Preferred name
- 1-Benzyl-1h-imidazo[4,5-e][1,2,4]triazolo[1,5-c][1,2,3]triazine
- IUPAC
- 12-benzyl-3,5,6,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene
Names & synonyms
13976-27-71-benzyl-1h-imidazo[4,5-e][1,2,4]triazolo[1,5-c][1,2,3]triazineNSC88730DTXSID20293336NSC-88730
Database identifiers
- CAS
13976-27-7- PubChem CID
- 259131
- DTXSID
DTXSID20293336
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 73.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 319
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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