Basic information
- CAS
93073-19-9- Standard SMILES
c1ccc(Cc2nn3c(-c4ccccc4)nnc3s2)cc1- InChIKey
QGWAGJRFBTVSSF-UHFFFAOYSA-N- Molecular formula
- C16H12N4S
- Average molar mass
- 292.4 g/mol
- Monoisotopic mass
- 292.07826757
Names & identifiers
- Preferred name
- 1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazole, 3-phenyl-6-(phenylmethyl)-
- IUPAC
- 6-benzyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- English name
- 6-benzyl-3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- Molecular formula
- C16H12N4S
- Molecular weight
- 292.36
Names & synonyms
93073-19-9BRN 45097851,2,4-Triazolo(3,4-b)(1,3,4)thiadiazole, 3-phenyl-6-(phenylmethyl)-3-Phenyl-6-(phenylmethyl)-1,2,4-triazolo(3,4-b)(1,3,4)thiadiazoleRefChem:2151846-benzyl-3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole6-benzyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazoleCHEMBL2098414DTXSID30918745STK169694AKOS001699601CCG-119838
Show more names
1,2,4-Triazolo[3,4-b][1,3,4]thiadiazole, 3-phenyl-6-(phenylmethyl)-
AO-365/42612418SR-01000115362SR-01000115362-1
Database identifiers
- CAS
93073-19-9- PubChem CID
- 7313623
- DTXSID
DTXSID30918745- ChEMBL
CHEMBL2098414
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 71.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 341
Physicochemical properties
- Melting point
- 63 · 63-65 °C
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- -0.31 · -0.31±0.50(Predicted)
Chemistry & industry
Suppliers2 total
SPECS[email protected]
VITAS-BB—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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