2-(2,4-difluorophenyl)-1-ethylsulfonyl-1,1-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-2-ol

C13H13F4N3O3S — CID 21147793

IUPAC2-(2,4-difluorophenyl)-1-ethylsulfonyl-1,1-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-2-ol
SMILESCCS(=O)(=O)C(F)(F)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C13H13F4N3O3S/c1-2-24(22,23)13(16,17)12(21,6-11-18-7-19-20-11)9-4-3-8(14)5-10(9)15/h3-5,7,21H,2,6H2,1H3,(H,18,19,20)
InChIKeyWRVBFKALTSTPKY-UHFFFAOYSA-N
MW367.32 g/mol
LogP1.54
Rot. Bonds6

About 2-(2,4-difluorophenyl)-1-ethylsulfonyl-1,1-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-ethylsulfonyl-1,1-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-2-ol (PubChem CID 21147793) has the molecular formula C13H13F4N3O3S and a molecular weight of 367.32 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-ethylsulfonyl-1,1-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-ethylsulfonyl-1,1-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-2-ol
PubChem CID21147793
Molecular FormulaC13H13F4N3O3S
Molecular Weight367.32 g/mol
Exact Mass367.06
IUPAC Name2-(2,4-difluorophenyl)-1-ethylsulfonyl-1,1-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-2-ol
SMILESCCS(=O)(=O)C(F)(F)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C13H13F4N3O3S/c1-2-24(22,23)13(16,17)12(21,6-11-18-7-19-20-11)9-4-3-8(14)5-10(9)15/h3-5,7,21H,2,6H2,1H3,(H,18,19,20)
InChIKeyWRVBFKALTSTPKY-UHFFFAOYSA-N
XLogP1.54
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-Difluorophenyl)-1-ethylsulfonyl-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 484072
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-propylsulfonyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 487679
(2R)-1-butylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 487680
2-(2,4-Difluorophenyl)-1,1-difluoro-1-propylsulfonyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10619817
1-Butylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10810683
1H-1,2,4-Triazole-1-ethanol, alpha-(2,4-difluorophenyl)-alpha-((ethylsulfonyl)difluoromethyl)-, (alphaR)-
CID 9842141
1-Ethylsulfonyl-1,1-difluoro-2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 15523619
1-phenyl-2-(1H-1,2,4-triazol-5-yl)-1-[1-(trifluoromethylsulfanyl)cyclopropyl]ethanol
CID 53947397
2-[(2R,3R)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]sulfanylpropane-1,3-diol
CID 53985047
[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl] methanesulfonate
CID 54284508
[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl] methanesulfonate
CID 54284509
1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol
CID 54291226

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-ethylsulfonyl-1,1-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-ethylsulfonyl-1,1-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-2-ol (CID 21147793) is 2-(2,4-difluorophenyl)-1-ethylsulfonyl-1,1-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-ethylsulfonyl-1,1-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-ethylsulfonyl-1,1-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-2-ol is CCS(=O)(=O)C(F)(F)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-ethylsulfonyl-1,1-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-2-ol?
The InChIKey is WRVBFKALTSTPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N3O3S/c1-2-24(22,23)13(16,17)12(21,6-11-18-7-19-20-11)9-4-3-8(14)5-10(9)15/h3-5,7,21H,2,6H2,1H3,(H,18,19,20).
What are the key properties of 2-(2,4-difluorophenyl)-1-ethylsulfonyl-1,1-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-ethylsulfonyl-1,1-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-2-ol has a molecular weight of 367.32 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-ethylsulfonyl-1,1-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-2-ol is sourced from PubChem (CID 21147793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).