5,6,7,8-Tetrahydro-1-(2-methoxyphenyl)-4-phenyl-2,2a,8a-triazacyclopent[cd]azulene
Basic information
- CAS
730976-54-2- Standard SMILES
COc1ccccc1-c1nn2cc(-c3ccccc3)c3c2n1CCCC3- InChIKey
JAHUGZDCFFEPCB-UHFFFAOYSA-N- Molecular formula
- C22H21N3O
- Average molar mass
- 343.4 g/mol
- Monoisotopic mass
- 343.1684623
Names & identifiers
- Preferred name
- 5,6,7,8-Tetrahydro-1-(2-methoxyphenyl)-4-phenyl-2,2a,8a-triazacyclopent[cd]azulene
- IUPAC
- 2-(2-methoxyphenyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene
Names & synonyms
DTXSID101131855AKOS0080300715,6,7,8-Tetrahydro-1-(2-methoxyphenyl)-4-phenyl-2,2a,8a-triazacyclopent[cd]azulene730976-54-21-(2-Methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene
Database identifiers
- CAS
730976-54-2- PubChem CID
- 2398062
- DTXSID
DTXSID101131855
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 31.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 480
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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