1-[1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]triazol-4-yl]-1-phenylethanol

C22H16F3N3O — CID 163366434

IUPAC1-[1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]triazol-4-yl]-1-phenylethanol
SMILESCC(O)(c1ccccc1)c1cn(-c2cc(F)c(-c3ccccc3F)c(F)c2)nn1
InChIInChI=1S/C22H16F3N3O/c1-22(29,14-7-3-2-4-8-14)20-13-28(27-26-20)15-11-18(24)21(19(25)12-15)16-9-5-6-10-17(16)23/h2-13,29H,1H3
InChIKeyRNHXEWYCIZDTFL-UHFFFAOYSA-N
MW395.38 g/mol
LogP4.61
Rot. Bonds4

About 1-[1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]triazol-4-yl]-1-phenylethanol

1-[1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]triazol-4-yl]-1-phenylethanol (PubChem CID 163366434) has the molecular formula C22H16F3N3O and a molecular weight of 395.38 g/mol. Its IUPAC name is 1-[1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]triazol-4-yl]-1-phenylethanol.

Molecular Properties

Compound Name1-[1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]triazol-4-yl]-1-phenylethanol
PubChem CID163366434
Molecular FormulaC22H16F3N3O
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Name1-[1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]triazol-4-yl]-1-phenylethanol
SMILESCC(O)(c1ccccc1)c1cn(-c2cc(F)c(-c3ccccc3F)c(F)c2)nn1
InChIInChI=1S/C22H16F3N3O/c1-22(29,14-7-3-2-4-8-14)20-13-28(27-26-20)15-11-18(24)21(19(25)12-15)16-9-5-6-10-17(16)23/h2-13,29H,1H3
InChIKeyRNHXEWYCIZDTFL-UHFFFAOYSA-N
XLogP4.61
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]triazol-4-yl]-1-phenylethanol?
The IUPAC name of 1-[1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]triazol-4-yl]-1-phenylethanol (CID 163366434) is 1-[1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]triazol-4-yl]-1-phenylethanol.
What is the SMILES notation for 1-[1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]triazol-4-yl]-1-phenylethanol?
The canonical SMILES for 1-[1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]triazol-4-yl]-1-phenylethanol is CC(O)(c1ccccc1)c1cn(-c2cc(F)c(-c3ccccc3F)c(F)c2)nn1.
What is the InChIKey of 1-[1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]triazol-4-yl]-1-phenylethanol?
The InChIKey is RNHXEWYCIZDTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O/c1-22(29,14-7-3-2-4-8-14)20-13-28(27-26-20)15-11-18(24)21(19(25)12-15)16-9-5-6-10-17(16)23/h2-13,29H,1H3.
What are the key properties of 1-[1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]triazol-4-yl]-1-phenylethanol?
1-[1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]triazol-4-yl]-1-phenylethanol has a molecular weight of 395.38 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]triazol-4-yl]-1-phenylethanol is sourced from PubChem (CID 163366434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).