1-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H22FN3O4S — CID 4620620

About 1-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 4620620) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 4620620
• Molecular Formula: C22H22FN3O4S
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.13
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1ccc(OC)cc1OC
• InChI: InChI=1S/C22H22FN3O4S/c1-4-11-26-21(13-30-16-7-5-15(23)6-8-16)24-25-22(26)31-14-19(27)18-10-9-17(28-2)12-20(18)29-3/h4-10,12H,1,11,13-14H2,2-3H3
• InChIKey: SJFWKXHYCAWJNM-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 75.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 4620620) is 1-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1ccc(OC)cc1OC.

What is the InChIKey of 1-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is SJFWKXHYCAWJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-4-11-26-21(13-30-16-7-5-15(23)6-8-16)24-25-22(26)31-14-19(27)18-10-9-17(28-2)12-20(18)29-3/h4-10,12H,1,11,13-14H2,2-3H3.

What are the key properties of 1-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 443.50 g/mol, XLogP of 4.17, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 4620620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).