N-(2,6-diethylphenyl)-2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H30N4OS — CID 17303047

About N-(2,6-diethylphenyl)-2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,6-diethylphenyl)-2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17303047) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-diethylphenyl)-2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17303047
• Molecular Formula: C25H30N4OS
• Molecular Weight: 434.61 g/mol
• Exact Mass: 434.21
• IUPAC Name: N-(2,6-diethylphenyl)-2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1c(CC)cccc1CC
• InChI: InChI=1S/C25H30N4OS/c1-4-17-29-22(16-15-19-11-8-7-9-12-19)27-28-25(29)31-18-23(30)26-24-20(5-2)13-10-14-21(24)6-3/h4,7-14H,1,5-6,15-18H2,2-3H3,(H,26,30)
• InChIKey: LZLOWFCEJYGQDK-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.61
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,6-diethylphenyl)-2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17303047) is N-(2,6-diethylphenyl)-2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2,6-diethylphenyl)-2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,6-diethylphenyl)-2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1c(CC)cccc1CC.

What is the InChIKey of N-(2,6-diethylphenyl)-2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is LZLOWFCEJYGQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-4-17-29-22(16-15-19-11-8-7-9-12-19)27-28-25(29)31-18-23(30)26-24-20(5-2)13-10-14-21(24)6-3/h4,7-14H,1,5-6,15-18H2,2-3H3,(H,26,30).

What are the key properties of N-(2,6-diethylphenyl)-2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2,6-diethylphenyl)-2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 434.61 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-diethylphenyl)-2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17303047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).