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2-[3-(2,3-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol (HCID 178477449)|Huagongshe
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Compound
2-[3-(2,3-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol
HCID
178477449
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Basic information
Names & identifiers
Properties
Related reactions
Compound notes
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Basic information
Standard SMILES
CC(SC(CO)CO)C(O)(Cn1cncn1)c1cccc(F)c1F
InChIKey
AEXAUCDVXZMREK-UHFFFAOYSA-N
Molecular formula
C15H19F2N3O3S
Average molar mass
359.4 g/mol
Monoisotopic mass
359.11151897
Names & identifiers
IUPAC
2-[3-(2,3-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol
Database identifiers
PubChem CID
22462849
Properties
Computed structural properties
XLogP
0.6
Topological polar surface area
117 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
8
Rotatable bonds
8
Heavy atoms
24
Formal charge
0
Complexity
395
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Related reactions
2 records
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As reactant
As product
As reagent
As catalyst
As solvent
HRID
110938
As product
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID
2159972
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (4/10)
Compound notes
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