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

C24H20FN3O3S — CID 1301447

IUPAC1-(4-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1OCc1nnc(SCC(=O)c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C24H20FN3O3S/c1-30-21-9-5-6-10-22(21)31-15-23-26-27-24(28(23)19-7-3-2-4-8-19)32-16-20(29)17-11-13-18(25)14-12-17/h2-14H,15-16H2,1H3
InChIKeyUVCAYFXBIWZDNH-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.97
Rot. Bonds9

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

1-(4-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1301447) has the molecular formula C24H20FN3O3S and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1301447
Molecular FormulaC24H20FN3O3S
Molecular Weight449.51 g/mol
Exact Mass449.12
IUPAC Name1-(4-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1OCc1nnc(SCC(=O)c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C24H20FN3O3S/c1-30-21-9-5-6-10-22(21)31-15-23-26-27-24(28(23)19-7-3-2-4-8-19)32-16-20(29)17-11-13-18(25)14-12-17/h2-14H,15-16H2,1H3
InChIKeyUVCAYFXBIWZDNH-UHFFFAOYSA-N
XLogP4.97
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-(5-fluoro-2-methoxyphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618516
1-(4-fluorophenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4058999
methyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2103289
2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1154740
4-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile
CID 651579
1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738
1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 4853438
2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1151096
1-(4-chlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2037670
2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone;hydrobromide
CID 44789026
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2090230
2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1154751

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1301447) is 1-(4-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccccc1OCc1nnc(SCC(=O)c2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is UVCAYFXBIWZDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c1-30-21-9-5-6-10-22(21)31-15-23-26-27-24(28(23)19-7-3-2-4-8-19)32-16-20(29)17-11-13-18(25)14-12-17/h2-14H,15-16H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 449.51 g/mol, XLogP of 4.97, 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-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1301447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).