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

C21H20Cl2N4O2S — CID 19732452

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

N-(2,6-dichlorophenyl)-2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19732452) has the molecular formula C21H20Cl2N4O2S and a molecular weight of 463.39 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-dichlorophenyl)-2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19732452
• Molecular Formula: C21H20Cl2N4O2S
• Molecular Weight: 463.39 g/mol
• Exact Mass: 462.07
• IUPAC Name: N-(2,6-dichlorophenyl)-2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1ccc(OCC)cc1
• InChI: InChI=1S/C21H20Cl2N4O2S/c1-3-12-27-20(14-8-10-15(11-9-14)29-4-2)25-26-21(27)30-13-18(28)24-19-16(22)6-5-7-17(19)23/h3,5-11H,1,4,12-13H2,2H3,(H,24,28)
• InChIKey: WTQWASROIXDTIW-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.39
LogP ≤ 5	5.57
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 N-(2,6-dichlorophenyl)-2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,6-dichlorophenyl)-2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19732452) is N-(2,6-dichlorophenyl)-2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2,6-dichlorophenyl)-2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1ccc(OCC)cc1.

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

The InChIKey is WTQWASROIXDTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O2S/c1-3-12-27-20(14-8-10-15(11-9-14)29-4-2)25-26-21(27)30-13-18(28)24-19-16(22)6-5-7-17(19)23/h3,5-11H,1,4,12-13H2,2H3,(H,24,28).

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

N-(2,6-dichlorophenyl)-2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 463.39 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dichlorophenyl)-2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19732452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).