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

C21H20Cl2N4O2S — CID 19213048

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

2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (PubChem CID 19213048) has the molecular formula C21H20Cl2N4O2S and a molecular weight of 463.39 g/mol. Its IUPAC name is 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
• PubChem CID: 19213048
• Molecular Formula: C21H20Cl2N4O2S
• Molecular Weight: 463.39 g/mol
• Exact Mass: 462.07
• IUPAC Name: 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
• SMILES: C=CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C21H20Cl2N4O2S/c1-3-10-27-19(12-29-17-8-9-18(23)14(2)11-17)25-26-21(27)30-13-20(28)24-16-6-4-15(22)5-7-16/h3-9,11H,1,10,12-13H2,2H3,(H,24,28)
• InChIKey: OCCXGHFCEBUPQS-UHFFFAOYSA-N
• XLogP: 5.39
• 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	5.39
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-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (CID 19213048) is 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is C=CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1.

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

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

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

2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide has a molecular weight of 463.39 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 19213048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).