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

C24H17F2N3O2S2 — CID 1345548

IUPAC1-(4-fluorophenyl)-2-[[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(SCC(=O)c2ccc(F)cc2)n1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H17F2N3O2S2/c25-18-10-6-16(7-11-18)21(30)14-32-23-27-28-24(29(23)20-4-2-1-3-5-20)33-15-22(31)17-8-12-19(26)13-9-17/h1-13H,14-15H2
InChIKeyNFRHJZHSYGXCAL-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.50
Rot. Bonds9

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

1-(4-fluorophenyl)-2-[[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1345548) has the molecular formula C24H17F2N3O2S2 and a molecular weight of 481.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1345548
Molecular FormulaC24H17F2N3O2S2
Molecular Weight481.55 g/mol
Exact Mass481.07
IUPAC Name1-(4-fluorophenyl)-2-[[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(SCC(=O)c2ccc(F)cc2)n1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H17F2N3O2S2/c25-18-10-6-16(7-11-18)21(30)14-32-23-27-28-24(29(23)20-4-2-1-3-5-20)33-15-22(31)17-8-12-19(26)13-9-17/h1-13H,14-15H2
InChIKeyNFRHJZHSYGXCAL-UHFFFAOYSA-N
XLogP5.50
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1345548) is 1-(4-fluorophenyl)-2-[[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(SCC(=O)c2ccc(F)cc2)n1-c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is NFRHJZHSYGXCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O2S2/c25-18-10-6-16(7-11-18)21(30)14-32-23-27-28-24(29(23)20-4-2-1-3-5-20)33-15-22(31)17-8-12-19(26)13-9-17/h1-13H,14-15H2.
What are the key properties of 1-(4-fluorophenyl)-2-[[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 481.55 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1345548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).