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

C28H30N4O2S — CID 2463928

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

N-ethyl-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 2463928) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-ethyl-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: N-ethyl-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
• PubChem CID: 2463928
• Molecular Formula: C28H30N4O2S
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.21
• IUPAC Name: N-ethyl-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
• SMILES: C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N(CC)c1cccc2ccccc12
• InChI: InChI=1S/C28H30N4O2S/c1-4-18-32-26(19-34-23-16-14-21(5-2)15-17-23)29-30-28(32)35-20-27(33)31(6-3)25-13-9-11-22-10-7-8-12-24(22)25/h4,7-17H,1,5-6,18-20H2,2-3H3
• InChIKey: MBGUSLBDLVOTKE-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
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 N-ethyl-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The IUPAC name of N-ethyl-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 2463928) is N-ethyl-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

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

The canonical SMILES for N-ethyl-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N(CC)c1cccc2ccccc12.

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

The InChIKey is MBGUSLBDLVOTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-4-18-32-26(19-34-23-16-14-21(5-2)15-17-23)29-30-28(32)35-20-27(33)31(6-3)25-13-9-11-22-10-7-8-12-24(22)25/h4,7-17H,1,5-6,18-20H2,2-3H3.

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

N-ethyl-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 486.64 g/mol, XLogP of 5.90, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 2463928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).