1-ethylsulfonyl-1,1-difluoro-2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C13H14F3N3O3S — CID 15523619

IUPAC1-ethylsulfonyl-1,1-difluoro-2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCCS(=O)(=O)C(F)(F)C(O)(Cn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C13H14F3N3O3S/c1-2-23(21,22)13(15,16)12(20,7-19-9-17-8-18-19)10-3-5-11(14)6-4-10/h3-6,8-9,20H,2,7H2,1H3
InChIKeyFUXCPHSPIHWMHF-UHFFFAOYSA-N
MW349.33 g/mol
LogP1.33
Rot. Bonds6

About 1-ethylsulfonyl-1,1-difluoro-2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

1-ethylsulfonyl-1,1-difluoro-2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 15523619) has the molecular formula C13H14F3N3O3S and a molecular weight of 349.33 g/mol. Its IUPAC name is 1-ethylsulfonyl-1,1-difluoro-2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-ethylsulfonyl-1,1-difluoro-2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID15523619
Molecular FormulaC13H14F3N3O3S
Molecular Weight349.33 g/mol
Exact Mass349.07
IUPAC Name1-ethylsulfonyl-1,1-difluoro-2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCCS(=O)(=O)C(F)(F)C(O)(Cn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C13H14F3N3O3S/c1-2-23(21,22)13(15,16)12(20,7-19-9-17-8-18-19)10-3-5-11(14)6-4-10/h3-6,8-9,20H,2,7H2,1H3
InChIKeyFUXCPHSPIHWMHF-UHFFFAOYSA-N
XLogP1.33
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-1,1-difluoro-2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-ethylsulfonyl-1,1-difluoro-2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 15523619) is 1-ethylsulfonyl-1,1-difluoro-2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-ethylsulfonyl-1,1-difluoro-2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-ethylsulfonyl-1,1-difluoro-2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is CCS(=O)(=O)C(F)(F)C(O)(Cn1cncn1)c1ccc(F)cc1.
What is the InChIKey of 1-ethylsulfonyl-1,1-difluoro-2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is FUXCPHSPIHWMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3S/c1-2-23(21,22)13(15,16)12(20,7-19-9-17-8-18-19)10-3-5-11(14)6-4-10/h3-6,8-9,20H,2,7H2,1H3.
What are the key properties of 1-ethylsulfonyl-1,1-difluoro-2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-ethylsulfonyl-1,1-difluoro-2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 349.33 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-1,1-difluoro-2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 15523619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).