2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone

C22H20ClN3O3S — CID 78833006

About 2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone

2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone (PubChem CID 78833006) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
• PubChem CID: 78833006
• Molecular Formula: C22H20ClN3O3S
• Molecular Weight: 441.94 g/mol
• Exact Mass: 441.09
• IUPAC Name: 2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
• SMILES: C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C22H20ClN3O3S/c1-2-10-26-21(13-29-18-6-4-17(23)5-7-18)24-25-22(26)30-14-19(27)15-3-8-20-16(12-15)9-11-28-20/h2-8,12H,1,9-11,13-14H2
• InChIKey: GOPLJDAAGULYSP-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 66.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.94
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone (CID 78833006) is 2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone.

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

The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone is C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1ccc2c(c1)CCO2.

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

The InChIKey is GOPLJDAAGULYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-2-10-26-21(13-29-18-6-4-17(23)5-7-18)24-25-22(26)30-14-19(27)15-3-8-20-16(12-15)9-11-28-20/h2-8,12H,1,9-11,13-14H2.

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

2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone has a molecular weight of 441.94 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone is sourced from PubChem (CID 78833006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).