N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-(4-iodophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide

C22H23IN4O2S — CID 4106159

About N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-(4-iodophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide

N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-(4-iodophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 4106159) has the molecular formula C22H23IN4O2S and a molecular weight of 534.42 g/mol. Its IUPAC name is N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-(4-iodophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-(4-iodophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
• PubChem CID: 4106159
• Molecular Formula: C22H23IN4O2S
• Molecular Weight: 534.42 g/mol
• Exact Mass: 534.06
• IUPAC Name: N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-(4-iodophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
• SMILES: CCc1ccc(C(=O)CSc2nnc(CCNC(C)=O)n2-c2ccc(I)cc2)cc1
• InChI: InChI=1S/C22H23IN4O2S/c1-3-16-4-6-17(7-5-16)20(29)14-30-22-26-25-21(12-13-24-15(2)28)27(22)19-10-8-18(23)9-11-19/h4-11H,3,12-14H2,1-2H3,(H,24,28)
• InChIKey: IHYVGQSKVXEDBM-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.42
LogP ≤ 5	4.09
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 N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-(4-iodophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide?

The IUPAC name of N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-(4-iodophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide (CID 4106159) is N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-(4-iodophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide.

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

The canonical SMILES for N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-(4-iodophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide is CCc1ccc(C(=O)CSc2nnc(CCNC(C)=O)n2-c2ccc(I)cc2)cc1.

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

The InChIKey is IHYVGQSKVXEDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN4O2S/c1-3-16-4-6-17(7-5-16)20(29)14-30-22-26-25-21(12-13-24-15(2)28)27(22)19-10-8-18(23)9-11-19/h4-11H,3,12-14H2,1-2H3,(H,24,28).

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

N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-(4-iodophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 534.42 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-(4-iodophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 4106159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).