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

C15H17F4N3O3S — CID 10810683

IUPAC1-butylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCCCCS(=O)(=O)C(F)(F)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C15H17F4N3O3S/c1-2-3-6-26(24,25)15(18,19)14(23,8-22-10-20-9-21-22)12-5-4-11(16)7-13(12)17/h4-5,7,9-10,23H,2-3,6,8H2,1H3
InChIKeyRGPDREAWGWPBKL-UHFFFAOYSA-N
MW395.38 g/mol
LogP2.25
Rot. Bonds8

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

1-butylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 10810683) has the molecular formula C15H17F4N3O3S and a molecular weight of 395.38 g/mol. Its IUPAC name is 1-butylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-butylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID10810683
Molecular FormulaC15H17F4N3O3S
Molecular Weight395.38 g/mol
Exact Mass395.09
IUPAC Name1-butylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCCCCS(=O)(=O)C(F)(F)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C15H17F4N3O3S/c1-2-3-6-26(24,25)15(18,19)14(23,8-22-10-20-9-21-22)12-5-4-11(16)7-13(12)17/h4-5,7,9-10,23H,2-3,6,8H2,1H3
InChIKeyRGPDREAWGWPBKL-UHFFFAOYSA-N
XLogP2.25
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-butylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 10810683) is 1-butylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-butylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-butylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol is CCCCS(=O)(=O)C(F)(F)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-butylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is RGPDREAWGWPBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4N3O3S/c1-2-3-6-26(24,25)15(18,19)14(23,8-22-10-20-9-21-22)12-5-4-11(16)7-13(12)17/h4-5,7,9-10,23H,2-3,6,8H2,1H3.
What are the key properties of 1-butylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-butylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 395.38 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 10810683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).