2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2,6-dimethylphenyl)acetamide

C22H25IN4O2S — CID 126367894

About 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2,6-dimethylphenyl)acetamide

2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2,6-dimethylphenyl)acetamide (PubChem CID 126367894) has the molecular formula C22H25IN4O2S and a molecular weight of 536.44 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2,6-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2,6-dimethylphenyl)acetamide
• PubChem CID: 126367894
• Molecular Formula: C22H25IN4O2S
• Molecular Weight: 536.44 g/mol
• Exact Mass: 536.07
• IUPAC Name: 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2,6-dimethylphenyl)acetamide
• SMILES: CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cc(I)cc1C
• InChI: InChI=1S/C22H25IN4O2S/c1-5-27-19(12-29-18-8-6-14(2)7-9-18)25-26-22(27)30-13-20(28)24-21-15(3)10-17(23)11-16(21)4/h6-11H,5,12-13H2,1-4H3,(H,24,28)
• InChIKey: UEYSOUNNZUKGIG-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2,6-dimethylphenyl)acetamide?

The IUPAC name of 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2,6-dimethylphenyl)acetamide (CID 126367894) is 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2,6-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2,6-dimethylphenyl)acetamide?

The canonical SMILES for 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2,6-dimethylphenyl)acetamide is CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cc(I)cc1C.

What is the InChIKey of 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2,6-dimethylphenyl)acetamide?

The InChIKey is UEYSOUNNZUKGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25IN4O2S/c1-5-27-19(12-29-18-8-6-14(2)7-9-18)25-26-22(27)30-13-20(28)24-21-15(3)10-17(23)11-16(21)4/h6-11H,5,12-13H2,1-4H3,(H,24,28).

What are the key properties of 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2,6-dimethylphenyl)acetamide?

2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2,6-dimethylphenyl)acetamide has a molecular weight of 536.44 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 126367894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).