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

C20H18Cl2N4O2S — CID 5160675

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

2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (PubChem CID 5160675) has the molecular formula C20H18Cl2N4O2S and a molecular weight of 449.36 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
• PubChem CID: 5160675
• Molecular Formula: C20H18Cl2N4O2S
• Molecular Weight: 449.36 g/mol
• Exact Mass: 448.05
• IUPAC Name: 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
• SMILES: C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C20H18Cl2N4O2S/c1-2-11-26-18(12-28-17-6-4-3-5-16(17)22)24-25-20(26)29-13-19(27)23-15-9-7-14(21)8-10-15/h2-10H,1,11-13H2,(H,23,27)
• InChIKey: BOFADEMTAMVRSI-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.36
LogP ≤ 5	5.08
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-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (CID 5160675) is 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is BOFADEMTAMVRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O2S/c1-2-11-26-18(12-28-17-6-4-3-5-16(17)22)24-25-20(26)29-13-19(27)23-15-9-7-14(21)8-10-15/h2-10H,1,11-13H2,(H,23,27).

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

2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide has a molecular weight of 449.36 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 5160675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).