3-(Furan-2-yl)-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
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Basic information
- CAS
853749-74-3- Standard SMILES
COc1ccc(C=Cc2nn3c(-c4ccco4)nnc3s2)cc1- InChIKey
KPHUPWKCDFVVES-UHFFFAOYSA-N- Molecular formula
- C16H12N4O2S
- Average molar mass
- 324.4 g/mol
- Monoisotopic mass
- 324.06809681
Names & identifiers
- Preferred name
- 3-(Furan-2-yl)-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- IUPAC
- 3-(furan-2-yl)-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- English name
- 4-{2-[3-(2-furyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]vinyl}phenyl methyl ether
- Molecular formula
- C16H12N4O2S
- Molecular weight
- 324.36
Names & synonyms
3-(furan-2-yl)-6-[2-(4-methoxyphenyl)ethenyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole1,2,4-Triazolo[3,4-b][1,3,4]thiadiazole, 3-(2-furanyl)-6-[2-(4-methoxyphenyl)ethenyl]-4-{2-[3-(2-furyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]vinyl}phenyl methyl ether
Database identifiers
- CAS
853749-74-3- PubChem CID
- 3163954
Properties
Computed structural propertiesFilling in
- XLogP
- 3.3
- Topological polar surface area
- 93.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 430
Physicochemical properties
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- -0.47 · -0.47±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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