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

C22H22Cl2N4O2S — CID 17304950

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

2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide (PubChem CID 17304950) has the molecular formula C22H22Cl2N4O2S and a molecular weight of 477.42 g/mol. Its IUPAC name is 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
• PubChem CID: 17304950
• Molecular Formula: C22H22Cl2N4O2S
• Molecular Weight: 477.42 g/mol
• Exact Mass: 476.08
• IUPAC Name: 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
• SMILES: C=CCn1c(COc2cc(Cl)ccc2Cl)nnc1SCC(=O)NC(C)c1ccccc1
• InChI: InChI=1S/C22H22Cl2N4O2S/c1-3-11-28-20(13-30-19-12-17(23)9-10-18(19)24)26-27-22(28)31-14-21(29)25-15(2)16-7-5-4-6-8-16/h3-10,12,15H,1,11,13-14H2,2H3,(H,25,29)
• InChIKey: CZXKANSARRNIFK-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.42
LogP ≤ 5	5.32
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-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?

The IUPAC name of 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide (CID 17304950) is 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide.

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

The canonical SMILES for 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide is C=CCn1c(COc2cc(Cl)ccc2Cl)nnc1SCC(=O)NC(C)c1ccccc1.

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

The InChIKey is CZXKANSARRNIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O2S/c1-3-11-28-20(13-30-19-12-17(23)9-10-18(19)24)26-27-22(28)31-14-21(29)25-15(2)16-7-5-4-6-8-16/h3-10,12,15H,1,11,13-14H2,2H3,(H,25,29).

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

2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide has a molecular weight of 477.42 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 17304950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).