8-fluoro-3-[(4-fluorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
Basic information
- CAS
603947-90-6- Standard SMILES
Fc1ccc(CSc2nnc3c(n2)[nH]c2ccc(F)cc23)cc1- InChIKey
XNMJUDDEXLFQGF-UHFFFAOYSA-N- Molecular formula
- C16H10F2N4S
- Average molar mass
- 328.3 g/mol
- Monoisotopic mass
- 328.05942383
Names & identifiers
- Preferred name
- 8-fluoro-3-[(4-fluorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
- IUPAC
- 8-fluoro-3-[(4-fluorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
- English name
- 2H-1,2,4-Triazino[5,6-b]indole,8-fluoro-3-[[(4-fluorophenyl)methyl]thio]-(9CI)
- Molecular formula
- C16H10F2N4S
- Molecular weight
- 328.34
Names & synonyms
603947-90-6DB-2701192H-1,2,4-TRIAZINO[5,6-B]INDOLE, 8-FLUORO-3-[[(4-FLUOROPHENYL)METHYL]THIO]-5H-1,2,4-Triazino[5,6-b]indole, 8-fluoro-3-[[(4-fluorophenyl)methyl]thio]-2H-1,2,4-Triazino[5,6-b]indole,8-fluoro-3-[[(4-fluorophenyl)methyl]thio]-(9CI)
Database identifiers
- CAS
603947-90-6- PubChem CID
- 5771060
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 408
Physicochemical properties
- Boiling point
- 569.1 · 569.1±60.0 °C(Predicted)
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- pka
- 9.49 · 9.49±0.50(Predicted)
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Compound notes
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