2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
Basic information
- CAS
749222-99-9- Standard SMILES
CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3OC(F)F)nnc2n1- InChIKey
FRAFKBDHTHXJIT-UHFFFAOYSA-N- Molecular formula
- C17H20F2N8O2S
- Average molar mass
- 438.5 g/mol
- Monoisotopic mass
- 438.13979941
Names & identifiers
- Preferred name
- 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
- IUPAC
- 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
Names & synonyms
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamideMLS002248578CHEMBL2134614DTXSID001326742HMS3088H21AKOS033690246749222-99-9SMR001316039SR-01000036318SR-01000036318-1Z195519662-{[5,7-Bis(ethylamino)[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl}-N-[2-(difluoromethoxy)phenyl]acetamide
Database identifiers
- CAS
749222-99-9- PubChem CID
- 2339950
- DTXSID
DTXSID001326742- ChEMBL
CHEMBL2134614
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 10
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 552
Experimental & physicochemical properties
Solubility45.7 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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