3-(3,4-Dimethoxybenzyl)-6-(2-furyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Basic information
- CAS
929869-58-9- Standard SMILES
COc1ccc(Cc2nnc3sc(-c4ccco4)nn23)cc1OC- InChIKey
VIGQJUQAKFFIAQ-UHFFFAOYSA-N- Molecular formula
- C16H14N4O3S
- Average molar mass
- 342.4 g/mol
- Monoisotopic mass
- 342.07866149
Names & identifiers
- Preferred name
- 3-(3,4-Dimethoxybenzyl)-6-(2-furyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- IUPAC
- 3-[(3,4-dimethoxyphenyl)methyl]-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- English name
- 3-(3,4-dimethoxybenzyl)-6-(2-furyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- Molecular formula
- C16H14N4O3S
- Molecular weight
- 342.37
Names & synonyms
3-(3,4-dimethoxybenzyl)-6-(2-furyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole929869-58-9STK506670AKOS0054555683-[(3,4-dimethoxyphenyl)methyl]-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazoleAO-365/434011913-(3,4-dimethoxybenzyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole3-(3,4-dimethoxybenzyl)-6-(furan-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole1,2,4-Triazolo[3,4-b][1,3,4]thiadiazole, 3-[(3,4-dimethoxyphenyl)methyl]-6-(2-furanyl)-
Database identifiers
- CAS
929869-58-9- PubChem CID
- 17590015
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 432
Physicochemical properties
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- pka
- -0.08 · -0.08±0.50(Predicted)
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Compound notes
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