2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

C24H20ClFN4O2S — CID 21164853

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

2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 21164853) has the molecular formula C24H20ClFN4O2S and a molecular weight of 482.97 g/mol. Its IUPAC name is 2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
• PubChem CID: 21164853
• Molecular Formula: C24H20ClFN4O2S
• Molecular Weight: 482.97 g/mol
• Exact Mass: 482.10
• IUPAC Name: 2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
• SMILES: C=CCn1c(COc2ccc(F)c(Cl)c2)nnc1SCC(=O)Nc1cccc2ccccc12
• InChI: InChI=1S/C24H20ClFN4O2S/c1-2-12-30-22(14-32-17-10-11-20(26)19(25)13-17)28-29-24(30)33-15-23(31)27-21-9-5-7-16-6-3-4-8-18(16)21/h2-11,13H,1,12,14-15H2,(H,27,31)
• InChIKey: WFTNOKRIOAFYOG-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.97
LogP ≤ 5	5.72
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-[(3-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 21164853) is 2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

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

The canonical SMILES for 2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is C=CCn1c(COc2ccc(F)c(Cl)c2)nnc1SCC(=O)Nc1cccc2ccccc12.

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

The InChIKey is WFTNOKRIOAFYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O2S/c1-2-12-30-22(14-32-17-10-11-20(26)19(25)13-17)28-29-24(30)33-15-23(31)27-21-9-5-7-16-6-3-4-8-18(16)21/h2-11,13H,1,12,14-15H2,(H,27,31).

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

2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 482.97 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 21164853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).