N-(4-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H17Cl3N4O2S — CID 17263635

About N-(4-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17263635) has the molecular formula C20H17Cl3N4O2S and a molecular weight of 483.81 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17263635
• Molecular Formula: C20H17Cl3N4O2S
• Molecular Weight: 483.81 g/mol
• Exact Mass: 482.01
• IUPAC Name: N-(4-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C20H17Cl3N4O2S/c1-2-9-27-18(11-29-17-8-5-14(22)10-16(17)23)25-26-20(27)30-12-19(28)24-15-6-3-13(21)4-7-15/h2-8,10H,1,9,11-12H2,(H,24,28)
• InChIKey: JSLILCWBYKPXCZ-UHFFFAOYSA-N
• XLogP: 5.73
• 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	483.81
LogP ≤ 5	5.73
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-(4-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17263635) is N-(4-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is JSLILCWBYKPXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N4O2S/c1-2-9-27-18(11-29-17-8-5-14(22)10-16(17)23)25-26-20(27)30-12-19(28)24-15-6-3-13(21)4-7-15/h2-8,10H,1,9,11-12H2,(H,24,28).

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

N-(4-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 483.81 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17263635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).