Basic information
- CAS
85106-55-4- Standard SMILES
Brc1ccc(C2=Nn3c(nnc3-c3ccncc3)SC2)cc1- InChIKey
WKQRZGQWZCVHNJ-UHFFFAOYSA-N- Molecular formula
- C15H10BrN5S
- Average molar mass
- 372.2 g/mol
- Monoisotopic mass
- 370.98403
Names & identifiers
- Preferred name
- 6-(4-Bromophenyl)-3-(4-pyridinyl)-7H-1,2,4-triazolo(3,4-b)(1,3,4)thiadiazine
- IUPAC
- 6-(4-bromophenyl)-3-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
- English name
- 6-(4-bromophenyl)-3-(4-pyridinyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
- Molecular formula
- C15H10BrN5S
- Molecular weight
- 372.24
Names & synonyms
85106-55-46-(4-Bromophenyl)-3-(4-pyridinyl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thiadiazine6-(4-Bromophenyl)-3-(4-pyridinyl)-7H-1,2,4-triazolo(3,4-b)(1,3,4)thiadiazineRefChem:3066046-(4-Bromo-phenyl)-3-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine6-(4-bromophenyl)-3-(pyridin-4-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazineSMR0000108936-(4-bromophenyl)-3-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazineMLS000029358MLS001385220CHEMBL3329549DTXSID001140962
Show more names
7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine, 6-(4-bromophenyl)-3-(4-pyridinyl)-
STL355187AKOS0005966486-(4-bromophenyl)-3-(4-pyridinyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazineAO-476/37438002
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 81.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 420
Physicochemical properties
- Melting point
- 198 °C · 198 °C(Solv: ethanol (64-17-5))
- Boiling point
- 581.5 · 581.5±60.0 °C(Predicted)
- Density
- 1.71 · 1.71±0.1 g/cm3(Predicted)
- pka
- 1.72 · 1.72±0.10(Predicted)
Chemistry & industry
Suppliers2 total
Interbioscreen Ltd.[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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