1-(2,4-dichlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H21Cl2N3O3S — CID 43869163

About 1-(2,4-dichlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,4-dichlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 43869163) has the molecular formula C22H21Cl2N3O3S and a molecular weight of 478.40 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 43869163
• Molecular Formula: C22H21Cl2N3O3S
• Molecular Weight: 478.40 g/mol
• Exact Mass: 477.07
• IUPAC Name: 1-(2,4-dichlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: C=CCn1c(SCC(=O)c2ccc(Cl)cc2Cl)nnc1C(C)Oc1ccccc1OC
• InChI: InChI=1S/C22H21Cl2N3O3S/c1-4-11-27-21(14(2)30-20-8-6-5-7-19(20)29-3)25-26-22(27)31-13-18(28)16-10-9-15(23)12-17(16)24/h4-10,12,14H,1,11,13H2,2-3H3
• InChIKey: GGMRJMGQTNUWHF-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 66.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.40
LogP ≤ 5	5.89
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 1-(2,4-dichlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(2,4-dichlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 43869163) is 1-(2,4-dichlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

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

The canonical SMILES for 1-(2,4-dichlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(SCC(=O)c2ccc(Cl)cc2Cl)nnc1C(C)Oc1ccccc1OC.

What is the InChIKey of 1-(2,4-dichlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is GGMRJMGQTNUWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3S/c1-4-11-27-21(14(2)30-20-8-6-5-7-19(20)29-3)25-26-22(27)31-13-18(28)16-10-9-15(23)12-17(16)24/h4-10,12,14H,1,11,13H2,2-3H3.

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

1-(2,4-dichlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 478.40 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 43869163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).