2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide

C18H25IN4OS2 — CID 2233377

About 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide

2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide (PubChem CID 2233377) has the molecular formula C18H25IN4OS2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
• PubChem CID: 2233377
• Molecular Formula: C18H25IN4OS2
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.05
• IUPAC Name: 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
• SMILES: CCSCc1nnc(SCC(=O)Nc2ccc(I)cc2C(C)C)n1CC
• InChI: InChI=1S/C18H25IN4OS2/c1-5-23-16(10-25-6-2)21-22-18(23)26-11-17(24)20-15-8-7-13(19)9-14(15)12(3)4/h7-9,12H,5-6,10-11H2,1-4H3,(H,20,24)
• InChIKey: PIUKADNKTBRPIF-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	5.01
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-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide (CID 2233377) is 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide.

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

The canonical SMILES for 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide is CCSCc1nnc(SCC(=O)Nc2ccc(I)cc2C(C)C)n1CC.

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

The InChIKey is PIUKADNKTBRPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25IN4OS2/c1-5-23-16(10-25-6-2)21-22-18(23)26-11-17(24)20-15-8-7-13(19)9-14(15)12(3)4/h7-9,12H,5-6,10-11H2,1-4H3,(H,20,24).

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

2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide has a molecular weight of 504.46 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 2233377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).