5-[[4-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)-3-(phenoxymethyl)-1,2,4-triazole

C23H18F3N3O — CID 155965779

IUPAC5-[[4-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)-3-(phenoxymethyl)-1,2,4-triazole
SMILESFc1ccc(-n2nc(COc3ccccc3)nc2Cc2ccc(C(F)F)cc2)cc1
InChIInChI=1S/C23H18F3N3O/c24-18-10-12-19(13-11-18)29-22(14-16-6-8-17(9-7-16)23(25)26)27-21(28-29)15-30-20-4-2-1-3-5-20/h1-13,23H,14-15H2
InChIKeyLKZOXJGLZASRIT-UHFFFAOYSA-N
MW409.41 g/mol
LogP5.51
Rot. Bonds7

About 5-[[4-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)-3-(phenoxymethyl)-1,2,4-triazole

5-[[4-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)-3-(phenoxymethyl)-1,2,4-triazole (PubChem CID 155965779) has the molecular formula C23H18F3N3O and a molecular weight of 409.41 g/mol. Its IUPAC name is 5-[[4-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)-3-(phenoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[[4-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)-3-(phenoxymethyl)-1,2,4-triazole
PubChem CID155965779
Molecular FormulaC23H18F3N3O
Molecular Weight409.41 g/mol
Exact Mass409.14
IUPAC Name5-[[4-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)-3-(phenoxymethyl)-1,2,4-triazole
SMILESFc1ccc(-n2nc(COc3ccccc3)nc2Cc2ccc(C(F)F)cc2)cc1
InChIInChI=1S/C23H18F3N3O/c24-18-10-12-19(13-11-18)29-22(14-16-6-8-17(9-7-16)23(25)26)27-21(28-29)15-30-20-4-2-1-3-5-20/h1-13,23H,14-15H2
InChIKeyLKZOXJGLZASRIT-UHFFFAOYSA-N
XLogP5.51
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.41
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)-3-(phenoxymethyl)-1,2,4-triazole?
The IUPAC name of 5-[[4-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)-3-(phenoxymethyl)-1,2,4-triazole (CID 155965779) is 5-[[4-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)-3-(phenoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 5-[[4-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)-3-(phenoxymethyl)-1,2,4-triazole?
The canonical SMILES for 5-[[4-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)-3-(phenoxymethyl)-1,2,4-triazole is Fc1ccc(-n2nc(COc3ccccc3)nc2Cc2ccc(C(F)F)cc2)cc1.
What is the InChIKey of 5-[[4-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)-3-(phenoxymethyl)-1,2,4-triazole?
The InChIKey is LKZOXJGLZASRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O/c24-18-10-12-19(13-11-18)29-22(14-16-6-8-17(9-7-16)23(25)26)27-21(28-29)15-30-20-4-2-1-3-5-20/h1-13,23H,14-15H2.
What are the key properties of 5-[[4-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)-3-(phenoxymethyl)-1,2,4-triazole?
5-[[4-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)-3-(phenoxymethyl)-1,2,4-triazole has a molecular weight of 409.41 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)-3-(phenoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 155965779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).