Basic information
- CAS
794550-27-9- Standard SMILES
Cc1cccc(-c2nnc3sc(CSc4cc(C)ccc4C)nn23)c1- InChIKey
UDSMBJJZOYMEIL-UHFFFAOYSA-N- Molecular formula
- C19H18N4S2
- Average molar mass
- 366.5 g/mol
- Monoisotopic mass
- 366.09728894
Names & identifiers
- Preferred name
- 6-[(2,5-Dimethylphenyl)sulfanylmethyl]-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- IUPAC
- 6-[(2,5-dimethylphenyl)sulfanylmethyl]-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- English name
- 2,5-dimethylphenyl [3-(3-methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl sulfide
- Molecular formula
- C19H18N4S2
- Molecular weight
- 366.5
Names & synonyms
2,5-dimethylphenyl [3-(3-methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl sulfide6-[(2,5-dimethylphenyl)sulfanylmethyl]-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazoleAP-501/432438091,2,4-Triazolo[3,4-b][1,3,4]thiadiazole, 6-[[(2,5-dimethylphenyl)thio]methyl]-3-(3-methylphenyl)-
Database identifiers
- CAS
794550-27-9- PubChem CID
- 1819085
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 96.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 451
Physicochemical properties
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- -0.52 · -0.52±0.50(Predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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