2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide

C21H19Cl3N4O2S — CID 17262311

About 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide

2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide (PubChem CID 17262311) has the molecular formula C21H19Cl3N4O2S and a molecular weight of 497.84 g/mol. Its IUPAC name is 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
• PubChem CID: 17262311
• Molecular Formula: C21H19Cl3N4O2S
• Molecular Weight: 497.84 g/mol
• Exact Mass: 496.03
• IUPAC Name: 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1C(C)Oc1ccccc1Cl
• InChI: InChI=1S/C21H19Cl3N4O2S/c1-3-11-28-20(13(2)30-17-10-5-4-7-14(17)22)26-27-21(28)31-12-18(29)25-19-15(23)8-6-9-16(19)24/h3-10,13H,1,11-12H2,2H3,(H,25,29)
• InChIKey: VTULGWRLVWHGQL-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.84
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?

The IUPAC name of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide (CID 17262311) is 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide.

What is the SMILES notation for 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?

The canonical SMILES for 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide is C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1C(C)Oc1ccccc1Cl.

What is the InChIKey of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?

The InChIKey is VTULGWRLVWHGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N4O2S/c1-3-11-28-20(13(2)30-17-10-5-4-7-14(17)22)26-27-21(28)31-12-18(29)25-19-15(23)8-6-9-16(19)24/h3-10,13H,1,11-12H2,2H3,(H,25,29).

What are the key properties of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?

2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide has a molecular weight of 497.84 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide is sourced from PubChem (CID 17262311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).