2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

C24H19F2N3O2S — CID 43868256

IUPAC2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCC(Oc1ccc(F)cc1)c1nnc(SCC(=O)c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C24H19F2N3O2S/c1-16(31-21-13-11-19(26)12-14-21)23-27-28-24(29(23)20-5-3-2-4-6-20)32-15-22(30)17-7-9-18(25)10-8-17/h2-14,16H,15H2,1H3
InChIKeyJQFPQUJBIBNRDT-UHFFFAOYSA-N
MW451.50 g/mol
LogP5.66
Rot. Bonds8

About 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (PubChem CID 43868256) has the molecular formula C24H19F2N3O2S and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
PubChem CID43868256
Molecular FormulaC24H19F2N3O2S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCC(Oc1ccc(F)cc1)c1nnc(SCC(=O)c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C24H19F2N3O2S/c1-16(31-21-13-11-19(26)12-14-21)23-27-28-24(29(23)20-5-3-2-4-6-20)32-15-22(30)17-7-9-18(25)10-8-17/h2-14,16H,15H2,1H3
InChIKeyJQFPQUJBIBNRDT-UHFFFAOYSA-N
XLogP5.66
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 43867771
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 43868376
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 43868412
1-(3,4-dimethoxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43867066
N-cyclohexyl-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868322
1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7257035
N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868354
N-(4-bromo-2-methylphenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868411
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 43868401
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 41209340
1-(1-methylindol-3-yl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43867086

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (CID 43868256) is 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is CC(Oc1ccc(F)cc1)c1nnc(SCC(=O)c2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The InChIKey is JQFPQUJBIBNRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O2S/c1-16(31-21-13-11-19(26)12-14-21)23-27-28-24(29(23)20-5-3-2-4-6-20)32-15-22(30)17-7-9-18(25)10-8-17/h2-14,16H,15H2,1H3.
What are the key properties of 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone has a molecular weight of 451.50 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 43868256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).