3-Benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
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Basic information
- CAS
723737-32-4- Standard SMILES
c1ccc(Cc2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1- InChIKey
WDJCOQCXMCIUHQ-UHFFFAOYSA-N- Molecular formula
- C18H14N4O2S
- Average molar mass
- 350.4 g/mol
- Monoisotopic mass
- 350.08374688
Names & identifiers
- Preferred name
- 3-Benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- IUPAC
- 3-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- English name
- 3-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- Molecular formula
- C18H14N4O2S
- Molecular weight
- 350.39
Names & synonyms
MLS000115747SMR0000927733-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole3-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazolecid_989942CHEMBL1577743BDBM34517HMS2262O19MFCD05088193AKOS001699607CCG-119903AO-365/42612071
Show more names
1,2,4-Triazolo[3,4-b][1,3,4]thiadiazole, 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(phenylmethyl)-
SR-01000088083SR-01000088083-16-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(phenylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Database identifiers
- CAS
723737-32-4- PubChem CID
- 989942
- ChEMBL
CHEMBL1577743
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 89.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 464
Physicochemical properties
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 0.23 · 0.23±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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