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

C22H23IN4O2S — CID 5153243

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

N-[3-[4-(4-iodophenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 5153243) has the molecular formula C22H23IN4O2S and a molecular weight of 534.42 g/mol. Its IUPAC name is N-[3-[4-(4-iodophenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[4-(4-iodophenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
• PubChem CID: 5153243
• Molecular Formula: C22H23IN4O2S
• Molecular Weight: 534.42 g/mol
• Exact Mass: 534.06
• IUPAC Name: N-[3-[4-(4-iodophenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
• SMILES: CC(=O)NCCCc1nnc(SCC(=O)c2ccc(C)cc2)n1-c1ccc(I)cc1
• InChI: InChI=1S/C22H23IN4O2S/c1-15-5-7-17(8-6-15)20(29)14-30-22-26-25-21(4-3-13-24-16(2)28)27(22)19-11-9-18(23)10-12-19/h5-12H,3-4,13-14H2,1-2H3,(H,24,28)
• InChIKey: UYOZZWUWZCTZKT-UHFFFAOYSA-N
• XLogP: 4.22
• 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	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-iodophenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The IUPAC name of N-[3-[4-(4-iodophenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (CID 5153243) is N-[3-[4-(4-iodophenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

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

The canonical SMILES for N-[3-[4-(4-iodophenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is CC(=O)NCCCc1nnc(SCC(=O)c2ccc(C)cc2)n1-c1ccc(I)cc1.

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

The InChIKey is UYOZZWUWZCTZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN4O2S/c1-15-5-7-17(8-6-15)20(29)14-30-22-26-25-21(4-3-13-24-16(2)28)27(22)19-11-9-18(23)10-12-19/h5-12H,3-4,13-14H2,1-2H3,(H,24,28).

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

N-[3-[4-(4-iodophenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 534.42 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(4-iodophenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 5153243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).