Basic information
- Standard SMILES
CCc1cc2c(s1)-n1c(nnc1C1CCCCC1)CN=C2c1ccccc1Cl- InChIKey
XPBQMNVAEVPSKG-UHFFFAOYSA-N- Molecular formula
- C22H23ClN4S
- Average molar mass
- 411 g/mol
- Monoisotopic mass
- 410.1331956
Names & identifiers
- Preferred name
- 4-(2-Chlorophenyl)-9-cyclohexyl-2-ethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine
- IUPAC
- 7-(2-chlorophenyl)-13-cyclohexyl-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
Names & synonyms
SCHEMBL8878975XPBQMNVAEVPSKG-UHFFFAOYSA-N4-(2-chlorophenyl)-9-cyclohexyl-2-ethyl-6H-thieno[3,2-f] [1,2,4]triazolo[4,3-a] [1,4]diazepine4-(2-Chlorophenyl)-9-cyclohexyl-2-ethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine
Database identifiers
- PubChem CID
- 18917663
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 71.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 581
Related reactions
4 records
Compound notes
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