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

C21H21FN4O2S — CID 19732050

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

2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 19732050) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 19732050
• Molecular Formula: C21H21FN4O2S
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.14
• IUPAC Name: 2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1OCC
• InChI: InChI=1S/C21H21FN4O2S/c1-3-13-26-20(17-7-5-6-8-18(17)28-4-2)24-25-21(26)29-14-19(27)23-16-11-9-15(22)10-12-16/h3,5-12H,1,4,13-14H2,2H3,(H,23,27)
• InChIKey: JAYBBZICRSNYIL-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	4.40
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-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 19732050) is 2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1OCC.

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

The InChIKey is JAYBBZICRSNYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-3-13-26-20(17-7-5-6-8-18(17)28-4-2)24-25-21(26)29-14-19(27)23-16-11-9-15(22)10-12-16/h3,5-12H,1,4,13-14H2,2H3,(H,23,27).

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

2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 412.49 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 19732050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).