2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide

C21H22N4O2S — CID 2518552

About 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide

2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 2518552) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
• PubChem CID: 2518552
• Molecular Formula: C21H22N4O2S
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.15
• IUPAC Name: 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
• SMILES: C=CCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OCC)cc1
• InChI: InChI=1S/C21H22N4O2S/c1-3-14-22-19(26)15-28-21-24-23-20(16-8-6-5-7-9-16)25(21)17-10-12-18(13-11-17)27-4-2/h3,5-13H,1,4,14-15H2,2H3,(H,22,26)
• InChIKey: AJZFZLBRUSWAPT-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	3.73
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-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?

The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (CID 2518552) is 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.

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

The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OCC)cc1.

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

The InChIKey is AJZFZLBRUSWAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-3-14-22-19(26)15-28-21-24-23-20(16-8-6-5-7-9-16)25(21)17-10-12-18(13-11-17)27-4-2/h3,5-13H,1,4,14-15H2,2H3,(H,22,26).

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

2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 394.50 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 2518552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).