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

C25H24N4OS2 — CID 126368360

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

2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide (PubChem CID 126368360) has the molecular formula C25H24N4OS2 and a molecular weight of 460.63 g/mol. Its IUPAC name is 2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
• PubChem CID: 126368360
• Molecular Formula: C25H24N4OS2
• Molecular Weight: 460.63 g/mol
• Exact Mass: 460.14
• IUPAC Name: 2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
• SMILES: C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C25H24N4OS2/c1-2-14-29-23(17-31-16-19-8-4-3-5-9-19)27-28-25(29)32-18-24(30)26-22-13-12-20-10-6-7-11-21(20)15-22/h2-13,15H,1,14,16-18H2,(H,26,30)
• InChIKey: UIFPXVQBUCRMAZ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.63
LogP ≤ 5	5.78
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-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide?

The IUPAC name of 2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide (CID 126368360) is 2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide.

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

The canonical SMILES for 2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide is C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc2ccccc2c1.

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

The InChIKey is UIFPXVQBUCRMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS2/c1-2-14-29-23(17-31-16-19-8-4-3-5-9-19)27-28-25(29)32-18-24(30)26-22-13-12-20-10-6-7-11-21(20)15-22/h2-13,15H,1,14,16-18H2,(H,26,30).

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

2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide has a molecular weight of 460.63 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 126368360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).