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

C24H20FN3O3S — CID 24618693

IUPAC1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cccc(-c2nnc(SCC(=O)c3cc(F)ccc3OC)n2-c2ccccc2)c1
InChIInChI=1S/C24H20FN3O3S/c1-30-19-10-6-7-16(13-19)23-26-27-24(28(23)18-8-4-3-5-9-18)32-15-21(29)20-14-17(25)11-12-22(20)31-2/h3-14H,15H2,1-2H3
InChIKeyXMRVHVPVEDBWIR-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.07
Rot. Bonds8

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

1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 24618693) has the molecular formula C24H20FN3O3S and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID24618693
Molecular FormulaC24H20FN3O3S
Molecular Weight449.51 g/mol
Exact Mass449.12
IUPAC Name1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cccc(-c2nnc(SCC(=O)c3cc(F)ccc3OC)n2-c2ccccc2)c1
InChIInChI=1S/C24H20FN3O3S/c1-30-19-10-6-7-16(13-19)23-26-27-24(28(23)18-8-4-3-5-9-18)32-15-21(29)20-14-17(25)11-12-22(20)31-2/h3-14H,15H2,1-2H3
InChIKeyXMRVHVPVEDBWIR-UHFFFAOYSA-N
XLogP5.07
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42798565
1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618696
1-(5-fluoro-2-methoxyphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618516
1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42798561
1-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2038592
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2086419
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 30662921
1-(3-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112781790
1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738
3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazole
CID 2446399
3-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 55631161
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112782943

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 24618693) is 1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1cccc(-c2nnc(SCC(=O)c3cc(F)ccc3OC)n2-c2ccccc2)c1.
What is the InChIKey of 1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is XMRVHVPVEDBWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c1-30-19-10-6-7-16(13-19)23-26-27-24(28(23)18-8-4-3-5-9-18)32-15-21(29)20-14-17(25)11-12-22(20)31-2/h3-14H,15H2,1-2H3.
What are the key properties of 1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 449.51 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 24618693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).