2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

C25H22F2N4O2S — CID 19635712

About 2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 19635712) has the molecular formula C25H22F2N4O2S and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
• PubChem CID: 19635712
• Molecular Formula: C25H22F2N4O2S
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.14
• IUPAC Name: 2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1C(C)Oc1ccc(F)cc1F
• InChI: InChI=1S/C25H22F2N4O2S/c1-3-13-31-24(16(2)33-22-12-11-18(26)14-20(22)27)29-30-25(31)34-15-23(32)28-21-10-6-8-17-7-4-5-9-19(17)21/h3-12,14,16H,1,13,15H2,2H3,(H,28,32)
• InChIKey: SKAKRPHQAKEGII-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	5.77
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-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 19635712) is 2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1C(C)Oc1ccc(F)cc1F.

What is the InChIKey of 2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The InChIKey is SKAKRPHQAKEGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O2S/c1-3-13-31-24(16(2)33-22-12-11-18(26)14-20(22)27)29-30-25(31)34-15-23(32)28-21-10-6-8-17-7-4-5-9-19(17)21/h3-12,14,16H,1,13,15H2,2H3,(H,28,32).

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

2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 480.54 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 19635712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).