2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide

C23H26N4O2S — CID 19732420

About 2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide

2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide (PubChem CID 19732420) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
• PubChem CID: 19732420
• Molecular Formula: C23H26N4O2S
• Molecular Weight: 422.55 g/mol
• Exact Mass: 422.18
• IUPAC Name: 2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1ccc(OCC)cc1
• InChI: InChI=1S/C23H26N4O2S/c1-4-15-27-22(18-11-13-19(14-12-18)29-6-3)25-26-23(27)30-16-21(28)24-20-10-8-7-9-17(20)5-2/h4,7-14H,1,5-6,15-16H2,2-3H3,(H,24,28)
• InChIKey: RMMHTWNWMNFYAD-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.55
LogP ≤ 5	4.82
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-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?

The IUPAC name of 2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide (CID 19732420) is 2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1ccc(OCC)cc1.

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

The InChIKey is RMMHTWNWMNFYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-4-15-27-22(18-11-13-19(14-12-18)29-6-3)25-26-23(27)30-16-21(28)24-20-10-8-7-9-17(20)5-2/h4,7-14H,1,5-6,15-16H2,2-3H3,(H,24,28).

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

2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide has a molecular weight of 422.55 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 19732420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).