3-(3-Chlorophenyl)-6-(3,4,5-trimethoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Basic information
- CAS
585563-43-5- Standard SMILES
COc1cc(-c2nn3c(-c4cccc(Cl)c4)nnc3s2)cc(OC)c1OC- InChIKey
KFYDGCLYEPTAIB-UHFFFAOYSA-N- Molecular formula
- C18H15ClN4O3S
- Average molar mass
- 402.9 g/mol
Names & identifiers
- Preferred name
- 3-(3-Chlorophenyl)-6-(3,4,5-trimethoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- IUPAC
- 3-(3-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- English name
- 3-(3-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- Molecular formula
- C18H15ClN4O3S
- Molecular weight
- 402.85
Names & synonyms
3-(3-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole585563-43-53-(3-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazoleSTK558223AKOS003648425ST50422678AO-365/431136625-[3-(3-chlorophenyl)(1,2,4-triazolo[3,4-b]1,3,4-thiadiazolin-6-yl)]-1,2,3-tri methoxybenzene1,2,4-Triazolo[3,4-b][1,3,4]thiadiazole, 3-(3-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-
Database identifiers
- CAS
585563-43-5
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 99 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 493
Physicochemical properties
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- -1.51 · -1.51±0.50(Predicted)
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Compound notes
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