2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide

C24H21IN4O2S — CID 137058655

About 2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide

2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide (PubChem CID 137058655) has the molecular formula C24H21IN4O2S and a molecular weight of 556.43 g/mol. Its IUPAC name is 2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
• PubChem CID: 137058655
• Molecular Formula: C24H21IN4O2S
• Molecular Weight: 556.43 g/mol
• Exact Mass: 556.04
• IUPAC Name: 2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
• SMILES: Cc1ccc(-n2c(SCC(=O)Nc3cccc(I)c3)nnc2-c2ccccc2O)c(C)c1
• InChI: InChI=1S/C24H21IN4O2S/c1-15-10-11-20(16(2)12-15)29-23(19-8-3-4-9-21(19)30)27-28-24(29)32-14-22(31)26-18-7-5-6-17(25)13-18/h3-13,30H,14H2,1-2H3,(H,26,31)
• InChIKey: LOZPPLCXLIFJAK-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.43
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
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-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide?

The IUPAC name of 2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide (CID 137058655) is 2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide.

What is the SMILES notation for 2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide?

The canonical SMILES for 2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide is Cc1ccc(-n2c(SCC(=O)Nc3cccc(I)c3)nnc2-c2ccccc2O)c(C)c1.

What is the InChIKey of 2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide?

The InChIKey is LOZPPLCXLIFJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21IN4O2S/c1-15-10-11-20(16(2)12-15)29-23(19-8-3-4-9-21(19)30)27-28-24(29)32-14-22(31)26-18-7-5-6-17(25)13-18/h3-13,30H,14H2,1-2H3,(H,26,31).

What are the key properties of 2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide?

2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide has a molecular weight of 556.43 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide is sourced from PubChem (CID 137058655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).