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

C22H17IN4O2S — CID 137094273

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

2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide (PubChem CID 137094273) has the molecular formula C22H17IN4O2S and a molecular weight of 528.38 g/mol. Its IUPAC name is 2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
• PubChem CID: 137094273
• Molecular Formula: C22H17IN4O2S
• Molecular Weight: 528.38 g/mol
• Exact Mass: 528.01
• IUPAC Name: 2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
• SMILES: O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1cccc(I)c1
• InChI: InChI=1S/C22H17IN4O2S/c23-15-7-6-8-16(13-15)24-20(29)14-30-22-26-25-21(18-11-4-5-12-19(18)28)27(22)17-9-2-1-3-10-17/h1-13,28H,14H2,(H,24,29)
• InChIKey: JSXJUYLSYIIVFI-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.38
LogP ≤ 5	4.98
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-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide?

The IUPAC name of 2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide (CID 137094273) is 2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide.

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

The canonical SMILES for 2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide is O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1cccc(I)c1.

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

The InChIKey is JSXJUYLSYIIVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17IN4O2S/c23-15-7-6-8-16(13-15)24-20(29)14-30-22-26-25-21(18-11-4-5-12-19(18)28)27(22)17-9-2-1-3-10-17/h1-13,28H,14H2,(H,24,29).

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

2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide has a molecular weight of 528.38 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide is sourced from PubChem (CID 137094273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).