2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide

C21H23IN4O2S — CID 126175408

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

2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide (PubChem CID 126175408) has the molecular formula C21H23IN4O2S and a molecular weight of 522.41 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
• PubChem CID: 126175408
• Molecular Formula: C21H23IN4O2S
• Molecular Weight: 522.41 g/mol
• Exact Mass: 522.06
• IUPAC Name: 2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
• SMILES: CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(I)cc1C
• InChI: InChI=1S/C21H23IN4O2S/c1-4-26-19(12-15-5-8-17(28-3)9-6-15)24-25-21(26)29-13-20(27)23-18-10-7-16(22)11-14(18)2/h5-11H,4,12-13H2,1-3H3,(H,23,27)
• InChIKey: PYQBZDFQABKHLH-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.41
LogP ≤ 5	4.54
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-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide?

The IUPAC name of 2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide (CID 126175408) is 2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide is CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(I)cc1C.

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

The InChIKey is PYQBZDFQABKHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IN4O2S/c1-4-26-19(12-15-5-8-17(28-3)9-6-15)24-25-21(26)29-13-20(27)23-18-10-7-16(22)11-14(18)2/h5-11H,4,12-13H2,1-3H3,(H,23,27).

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

2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide has a molecular weight of 522.41 g/mol, XLogP of 4.54, 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-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide is sourced from PubChem (CID 126175408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).