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

C25H30N4O2S — CID 19732068

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

N-(2,6-diethylphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19732068) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-diethylphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19732068
• Molecular Formula: C25H30N4O2S
• Molecular Weight: 450.61 g/mol
• Exact Mass: 450.21
• IUPAC Name: N-(2,6-diethylphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(CC)cccc2CC)nnc1-c1ccccc1OCC
• InChI: InChI=1S/C25H30N4O2S/c1-5-16-29-24(20-14-9-10-15-21(20)31-8-4)27-28-25(29)32-17-22(30)26-23-18(6-2)12-11-13-19(23)7-3/h5,9-15H,1,6-8,16-17H2,2-4H3,(H,26,30)
• InChIKey: ZBGGIQAARNBJDS-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.61
LogP ≤ 5	5.39
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 N-(2,6-diethylphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,6-diethylphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19732068) is N-(2,6-diethylphenyl)-2-[[5-(2-ethoxyphenyl)-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-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,6-diethylphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2c(CC)cccc2CC)nnc1-c1ccccc1OCC.

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

The InChIKey is ZBGGIQAARNBJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-5-16-29-24(20-14-9-10-15-21(20)31-8-4)27-28-25(29)32-17-22(30)26-23-18(6-2)12-11-13-19(23)7-3/h5,9-15H,1,6-8,16-17H2,2-4H3,(H,26,30).

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

N-(2,6-diethylphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 450.61 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-diethylphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19732068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).