1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol

C18H15F4N3O3S — CID 10717458

IUPAC1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESO=S(=O)(Cc1ccccc1)C(F)(F)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H15F4N3O3S/c19-14-6-7-15(16(20)8-14)17(26,10-25-12-23-11-24-25)18(21,22)29(27,28)9-13-4-2-1-3-5-13/h1-8,11-12,26H,9-10H2
InChIKeyMGZKJGXEWSCPOR-UHFFFAOYSA-N
MW429.40 g/mol
LogP2.65
Rot. Bonds7

About 1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol

1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 10717458) has the molecular formula C18H15F4N3O3S and a molecular weight of 429.40 g/mol. Its IUPAC name is 1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID10717458
Molecular FormulaC18H15F4N3O3S
Molecular Weight429.40 g/mol
Exact Mass429.08
IUPAC Name1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESO=S(=O)(Cc1ccccc1)C(F)(F)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H15F4N3O3S/c19-14-6-7-15(16(20)8-14)17(26,10-25-12-23-11-24-25)18(21,22)29(27,28)9-13-4-2-1-3-5-13/h1-8,11-12,26H,9-10H2
InChIKeyMGZKJGXEWSCPOR-UHFFFAOYSA-N
XLogP2.65
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 10717458) is 1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol is O=S(=O)(Cc1ccccc1)C(F)(F)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is MGZKJGXEWSCPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3O3S/c19-14-6-7-15(16(20)8-14)17(26,10-25-12-23-11-24-25)18(21,22)29(27,28)9-13-4-2-1-3-5-13/h1-8,11-12,26H,9-10H2.
What are the key properties of 1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 429.40 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 10717458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).