N-(3,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H30N4O3S — CID 126367339

About N-(3,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126367339) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 126367339
• Molecular Formula: C25H30N4O3S
• Molecular Weight: 466.61 g/mol
• Exact Mass: 466.20
• IUPAC Name: N-(3,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1cc(C)cc(C)c1
• InChI: InChI=1S/C25H30N4O3S/c1-6-10-29-23(15-32-21-9-8-17(3)14-22(21)31-7-2)27-28-25(29)33-16-24(30)26-20-12-18(4)11-19(5)13-20/h6,8-9,11-14H,1,7,10,15-16H2,2-5H3,(H,26,30)
• InChIKey: VKVCYEATNITAGC-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.61
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126367339) is N-(3,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1cc(C)cc(C)c1.

What is the InChIKey of N-(3,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is VKVCYEATNITAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-6-10-29-23(15-32-21-9-8-17(3)14-22(21)31-7-2)27-28-25(29)33-16-24(30)26-20-12-18(4)11-19(5)13-20/h6,8-9,11-14H,1,7,10,15-16H2,2-5H3,(H,26,30).

What are the key properties of N-(3,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(3,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 466.61 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126367339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).