3-(2-furyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
Basic information
- CAS
843638-54-0- Standard SMILES
CC1=Nn2c(nnc2-c2ccco2)SC1- InChIKey
LIHGHLUTWVZBHP-UHFFFAOYSA-N- Molecular formula
- C9H8N4OS
- Average molar mass
- 220.25 g/mol
- Monoisotopic mass
- 220.04188206
Names & identifiers
- Preferred name
- 3-(2-furyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
- IUPAC
- 3-(furan-2-yl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
- English name
- 3-(2-furyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
- Molecular formula
- C9H8N4OS
- Molecular weight
- 220.25
Names & synonyms
3-(2-furyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine3-(furan-2-yl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine843638-54-0MLS000041403CHEMBL1349463HMS2408P09STK318519AKOS003379288SMR000043283AO-365/433684757H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine, 3-(2-furanyl)-6-methyl-
Database identifiers
- CAS
843638-54-0- PubChem CID
- 662524
- ChEMBL
CHEMBL1349463
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 81.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 285
Physicochemical properties
- Boiling point
- 427.3 · 427.3±37.0 °C(Predicted)
- Density
- 1.6 · 1.60±0.1 g/cm3(Predicted)
- pka
- 1.26 · 1.26±0.40(Predicted)
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Compound notes
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