2-[(4-Fluorophenyl)methyl]-2H-[1,2,4]triazino[3,4-b]benzothiazole-3,4-dione
Basic information
- CAS
724704-94-3- Standard SMILES
O=c1c(=O)n2c(nn1Cc1ccc(F)cc1)sc1ccccc12- InChIKey
QZHPGSSPBVZKRU-UHFFFAOYSA-N- Molecular formula
- C16H10FN3O2S
- Average molar mass
- 327.3 g/mol
- Monoisotopic mass
- 327.04777591
Names & identifiers
- Preferred name
- 2-[(4-Fluorophenyl)methyl]-2H-[1,2,4]triazino[3,4-b]benzothiazole-3,4-dione
- IUPAC
- 2-[(4-fluorophenyl)methyl]-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione
- English name
- 2-(4-fluorobenzyl)-2H-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione
- Molecular formula
- C16H10FN3O2S
- Molecular weight
- 327.3329032
Names & synonyms
724704-94-32-[(4-Fluorophenyl)methyl]-2H-[1,2,4]triazino[3,4-b]benzothiazole-3,4-dione2-((4-Fluorophenyl)methyl)-2H-(1,2,4)triazino(3,4-b)benzothiazole-3,4-dioneRefChem:2493942-(4-fluorobenzyl)-2H-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dioneMaybridge4_001774MLS000859685CHEMBL1332152DTXSID401143756HMS1526A14HMS2799D12CCG-238302
Show more names
2-[(4-fluorophenyl)methyl]-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dioneNCGC00177273-01SMR000459064AO-476/43380623SR-01000003530SR-01000003530-1BRD-K35836688-001-01-82-[(4-Fluorophenyl)methyl]-2H-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione
Database identifiers
- CAS
724704-94-3- PubChem CID
- 2816636
- DTXSID
DTXSID401143756- ChEMBL
CHEMBL1332152
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 78.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 547
Experimental & physicochemical properties
Solubility1.6 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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