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

C21H22N4O3S — CID 2528957

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

2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 2528957) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
• PubChem CID: 2528957
• Molecular Formula: C21H22N4O3S
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.14
• IUPAC Name: 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
• SMILES: C=CCNC(=O)CSc1nnc(COc2ccc(OC)cc2)n1-c1ccccc1
• InChI: InChI=1S/C21H22N4O3S/c1-3-13-22-20(26)15-29-21-24-23-19(25(21)16-7-5-4-6-8-16)14-28-18-11-9-17(27-2)10-12-18/h3-12H,1,13-15H2,2H3,(H,22,26)
• InChIKey: SHDUKYPAANJHOV-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	3.25
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-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?

The IUPAC name of 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (CID 2528957) is 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.

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

The canonical SMILES for 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nnc(COc2ccc(OC)cc2)n1-c1ccccc1.

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

The InChIKey is SHDUKYPAANJHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-13-22-20(26)15-29-21-24-23-19(25(21)16-7-5-4-6-8-16)14-28-18-11-9-17(27-2)10-12-18/h3-12H,1,13-15H2,2H3,(H,22,26).

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

2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 410.50 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 2528957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).