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

C22H23ClN4O2S2 — CID 43884774

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

2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 43884774) has the molecular formula C22H23ClN4O2S2 and a molecular weight of 475.04 g/mol. Its IUPAC name is 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
• PubChem CID: 43884774
• Molecular Formula: C22H23ClN4O2S2
• Molecular Weight: 475.04 g/mol
• Exact Mass: 474.10
• IUPAC Name: 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1C(C)Oc1ccccc1Cl
• InChI: InChI=1S/C22H23ClN4O2S2/c1-4-12-27-21(15(2)29-19-11-6-5-10-18(19)23)25-26-22(27)31-14-20(28)24-16-8-7-9-17(13-16)30-3/h4-11,13,15H,1,12,14H2,2-3H3,(H,24,28)
• InChIKey: AKJFFHZWDXUARO-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.04
LogP ≤ 5	5.71
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-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?

The IUPAC name of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide (CID 43884774) is 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide is C=CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1C(C)Oc1ccccc1Cl.

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

The InChIKey is AKJFFHZWDXUARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S2/c1-4-12-27-21(15(2)29-19-11-6-5-10-18(19)23)25-26-22(27)31-14-20(28)24-16-8-7-9-17(13-16)30-3/h4-11,13,15H,1,12,14H2,2-3H3,(H,24,28).

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

2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 475.04 g/mol, XLogP of 5.71, 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-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 43884774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).