1-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-fluoro-2-(1H-1,2,4-triazol-5-yl)ethanol

C16H11ClF3N3O — CID 70503243

IUPAC1-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-fluoro-2-(1H-1,2,4-triazol-5-yl)ethanol
SMILESOC(c1ccc(Cl)cc1)(c1ccc(F)cc1F)C(F)c1ncn[nH]1
InChIInChI=1S/C16H11ClF3N3O/c17-10-3-1-9(2-4-10)16(24,14(20)15-21-8-22-23-15)12-6-5-11(18)7-13(12)19/h1-8,14,24H,(H,21,22,23)
InChIKeyAOEOWZIDNTVPHL-UHFFFAOYSA-N
MW353.73 g/mol
LogP3.68
Rot. Bonds4

About 1-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-fluoro-2-(1H-1,2,4-triazol-5-yl)ethanol

1-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-fluoro-2-(1H-1,2,4-triazol-5-yl)ethanol (PubChem CID 70503243) has the molecular formula C16H11ClF3N3O and a molecular weight of 353.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-fluoro-2-(1H-1,2,4-triazol-5-yl)ethanol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-fluoro-2-(1H-1,2,4-triazol-5-yl)ethanol
PubChem CID70503243
Molecular FormulaC16H11ClF3N3O
Molecular Weight353.73 g/mol
Exact Mass353.05
IUPAC Name1-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-fluoro-2-(1H-1,2,4-triazol-5-yl)ethanol
SMILESOC(c1ccc(Cl)cc1)(c1ccc(F)cc1F)C(F)c1ncn[nH]1
InChIInChI=1S/C16H11ClF3N3O/c17-10-3-1-9(2-4-10)16(24,14(20)15-21-8-22-23-15)12-6-5-11(18)7-13(12)19/h1-8,14,24H,(H,21,22,23)
InChIKeyAOEOWZIDNTVPHL-UHFFFAOYSA-N
XLogP3.68
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.73
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-fluoro-2-(1H-1,2,4-triazol-5-yl)ethanol?
The IUPAC name of 1-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-fluoro-2-(1H-1,2,4-triazol-5-yl)ethanol (CID 70503243) is 1-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-fluoro-2-(1H-1,2,4-triazol-5-yl)ethanol.
What is the SMILES notation for 1-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-fluoro-2-(1H-1,2,4-triazol-5-yl)ethanol?
The canonical SMILES for 1-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-fluoro-2-(1H-1,2,4-triazol-5-yl)ethanol is OC(c1ccc(Cl)cc1)(c1ccc(F)cc1F)C(F)c1ncn[nH]1.
What is the InChIKey of 1-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-fluoro-2-(1H-1,2,4-triazol-5-yl)ethanol?
The InChIKey is AOEOWZIDNTVPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O/c17-10-3-1-9(2-4-10)16(24,14(20)15-21-8-22-23-15)12-6-5-11(18)7-13(12)19/h1-8,14,24H,(H,21,22,23).
What are the key properties of 1-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-fluoro-2-(1H-1,2,4-triazol-5-yl)ethanol?
1-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-fluoro-2-(1H-1,2,4-triazol-5-yl)ethanol has a molecular weight of 353.73 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-fluoro-2-(1H-1,2,4-triazol-5-yl)ethanol is sourced from PubChem (CID 70503243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).