6-[1-(2-Ethylphenyl)-5-methylpyrazol-4-yl]-3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Basic information
- CAS
957481-06-0- Standard SMILES
CCc1ccccc1-n1ncc(-c2nn3c(-c4cccc(F)c4)nnc3s2)c1C- InChIKey
DLRMRVAOYAKZLN-UHFFFAOYSA-N- Molecular formula
- C21H17FN6S
- Average molar mass
- 404.5 g/mol
Names & identifiers
- Preferred name
- 6-[1-(2-Ethylphenyl)-5-methylpyrazol-4-yl]-3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- IUPAC
- 6-[1-(2-ethylphenyl)-5-methylpyrazol-4-yl]-3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- English name
- 6-[1-(2-ethylphenyl)-5-methyl-1H-pyrazol-4-yl]-3-(3-fluorophenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- Molecular formula
- C21H17FN6S
- Molecular weight
- 404.46
Names & synonyms
6-[1-(2-ethylphenyl)-5-methyl-1H-pyrazol-4-yl]-3-(3-fluorophenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole6-[1-(2-ethylphenyl)-5-methylpyrazol-4-yl]-3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazoleAP-501/431793481,2,4-Triazolo[3,4-b][1,3,4]thiadiazole, 6-[1-(2-ethylphenyl)-5-methyl-1H-pyrazol-4-yl]-3-(3-fluorophenyl)-
Database identifiers
- CAS
957481-06-0
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 89.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 569
Physicochemical properties
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- -1.65 · -1.65±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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