Basic information
- CAS
850800-31-6- Standard SMILES
COc1ccc(-c2nnc3sc(COc4ccc(C)cc4)nn23)cc1- InChIKey
PBIFTXWRTCIGBS-UHFFFAOYSA-N- Molecular formula
- C18H16N4O2S
- Average molar mass
- 352.4 g/mol
- Monoisotopic mass
- 352.09939694
Overview
3-(4-methoxyphenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is a triazolothiadiazole.
Names & identifiers
- Preferred name
- 3-(4-Methoxyphenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- IUPAC
- 3-(4-methoxyphenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- English name
- 3-(4-methoxyphenyl)-6-[(4-methylphenoxy)methyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- Molecular formula
- C18H16N4O2S
- Molecular weight
- 352.41
Names & synonyms
3-(4-methoxyphenyl)-6-[(4-methylphenoxy)methyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole3-(4-methoxyphenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole850800-31-6MLS000041183CHEMBL1529722CHEBI:122138HMS2303O09STK297979AKOS003383316SMR000046743ST50422058AO-365/43301224
Show more names
1,2,4-Triazolo[3,4-b][1,3,4]thiadiazole, 3-(4-methoxyphenyl)-6-[(4-methylphenoxy)methyl]-
Q272107813-(4-methoxyphenyl)-6-((p-tolyloxy)methyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole1-{[3-(4-methoxyphenyl)(1,2,4-triazolo[3,4-b]1,3,4-thiadiazolin-6-yl)]methoxy} -4-methylbenzene
Database identifiers
- CAS
850800-31-6- PubChem CID
- 665573
- ChEMBL
CHEMBL1529722- ChEBI
CHEBI:122138
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 89.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 427
Physicochemical properties
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- -0.37 · -0.37±0.50(Predicted)
Chemistry & industry
Suppliers4 total
Additional notes
DefinitionChEBI: 3-(4-methoxyphenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is a triazolothiadiazole.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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