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

C22H22Cl2N4O3S — CID 19640018

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

2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 19640018) has the molecular formula C22H22Cl2N4O3S and a molecular weight of 493.42 g/mol. Its IUPAC name is 2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 19640018
• Molecular Formula: C22H22Cl2N4O3S
• Molecular Weight: 493.42 g/mol
• Exact Mass: 492.08
• IUPAC Name: 2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1C(C)Oc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H22Cl2N4O3S/c1-4-11-28-21(14(2)31-18-10-9-15(23)12-16(18)24)26-27-22(28)32-13-20(29)25-17-7-5-6-8-19(17)30-3/h4-10,12,14H,1,11,13H2,2-3H3,(H,25,29)
• InChIKey: KBQLEICDRYDLMG-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.42
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 19640018) is 2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1C(C)Oc1ccc(Cl)cc1Cl.

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

The InChIKey is KBQLEICDRYDLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O3S/c1-4-11-28-21(14(2)31-18-10-9-15(23)12-16(18)24)26-27-22(28)32-13-20(29)25-17-7-5-6-8-19(17)30-3/h4-10,12,14H,1,11,13H2,2-3H3,(H,25,29).

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

2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 493.42 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 19640018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).