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

C22H20ClN5O2S — CID 43884747

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

2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide (PubChem CID 43884747) has the molecular formula C22H20ClN5O2S and a molecular weight of 453.96 g/mol. Its IUPAC name is 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
• PubChem CID: 43884747
• Molecular Formula: C22H20ClN5O2S
• Molecular Weight: 453.96 g/mol
• Exact Mass: 453.10
• IUPAC Name: 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2C#N)nnc1C(C)Oc1ccccc1Cl
• InChI: InChI=1S/C22H20ClN5O2S/c1-3-12-28-21(15(2)30-19-11-7-5-9-17(19)23)26-27-22(28)31-14-20(29)25-18-10-6-4-8-16(18)13-24/h3-11,15H,1,12,14H2,2H3,(H,25,29)
• InChIKey: WHZDUPLXBRUVIB-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.96
LogP ≤ 5	4.86
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-(2-cyanophenyl)acetamide?

The IUPAC name of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide (CID 43884747) is 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)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-(2-cyanophenyl)acetamide?

The canonical SMILES for 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccccc2C#N)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-(2-cyanophenyl)acetamide?

The InChIKey is WHZDUPLXBRUVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S/c1-3-12-28-21(15(2)30-19-11-7-5-9-17(19)23)26-27-22(28)31-14-20(29)25-18-10-6-4-8-16(18)13-24/h3-11,15H,1,12,14H2,2H3,(H,25,29).

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

2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide has a molecular weight of 453.96 g/mol, XLogP of 4.86, 9 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-(2-cyanophenyl)acetamide is sourced from PubChem (CID 43884747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).