Basic information
- CAS
16383-96-3- Standard SMILES
O=c1cc2c3ccccc3sc3ccc4cn5ncnc5c1c4c32- InChIKey
LUJJTJIFRAFLJN-UHFFFAOYSA-N- Molecular formula
- C19H9N3OS
- Average molar mass
- 327.4 g/mol
- Monoisotopic mass
- 327.04663309
Names & identifiers
- Preferred name
- 8-Thia-14,15,17-triazahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1(21),2,4,6,9(22),10,12,15,17,19(23)-decaen-20-one
- IUPAC
- 8-thia-14,15,17-triazahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1(21),2,4,6,9(22),10,12,15,17,19(23)-decaen-20-one
- English name
- 13H-thioxantheno[2,1,9-def][1,2,4]triazolo[1,5-b]isoquinolin-13-one
- Molecular formula
- C19H9N3OS
- Molecular weight
- 327.36
Names & synonyms
8-Thia-14,15,17-triazahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1(21),2,4,6,9(22),10,12,15,17,19(23)-decaen-20-oneLUJJTJIFRAFLJN-UHFFFAOYSA-NEinecs 240-432-913H-Thioxantheno(2,1,9-def)-S-triazolo(1,5-B)isoquinolin-13-one13H-thioxantheno[2,1,9-def][1,2,4]triazolo[1,5-b]isoquinolin-13-one
Database identifiers
- CAS
16383-96-3- PubChem CID
- 85387
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 72.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 607
Physicochemical properties
- Boiling point
- 732.3 · 732.3±53.0 °C(Predicted)
- Density
- 1 · 1+-.0.1 g/cm3(Predicted)
- pka
- -0.74 · -0.74±0.20(Predicted)
- EPA Substance Registry System
- 13 H-Thioxantheno[2,1,9-def][1,2,4]triazolo[1,5-b]isoquinolin-13-one · 13H-Thioxantheno[2,1,9-def][1,2,4]triazolo[1,5-b]isoquinolin-13-one (16383-96-3)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Suppliers1 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…