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

C21H19Cl2IN4O2S — CID 5175500

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

N-[3-[4-(3,5-dichlorophenyl)-5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 5175500) has the molecular formula C21H19Cl2IN4O2S and a molecular weight of 589.29 g/mol. Its IUPAC name is N-[3-[4-(3,5-dichlorophenyl)-5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[4-(3,5-dichlorophenyl)-5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
• PubChem CID: 5175500
• Molecular Formula: C21H19Cl2IN4O2S
• Molecular Weight: 589.29 g/mol
• Exact Mass: 587.97
• IUPAC Name: N-[3-[4-(3,5-dichlorophenyl)-5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
• SMILES: CC(=O)NCCCc1nnc(SCC(=O)c2ccc(I)cc2)n1-c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C21H19Cl2IN4O2S/c1-13(29)25-8-2-3-20-26-27-21(28(20)18-10-15(22)9-16(23)11-18)31-12-19(30)14-4-6-17(24)7-5-14/h4-7,9-11H,2-3,8,12H2,1H3,(H,25,29)
• InChIKey: JNUWXCKRTAEUGE-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.29
LogP ≤ 5	5.22
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-(3,5-dichlorophenyl)-5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The IUPAC name of N-[3-[4-(3,5-dichlorophenyl)-5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (CID 5175500) is N-[3-[4-(3,5-dichlorophenyl)-5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

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

The canonical SMILES for N-[3-[4-(3,5-dichlorophenyl)-5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is CC(=O)NCCCc1nnc(SCC(=O)c2ccc(I)cc2)n1-c1cc(Cl)cc(Cl)c1.

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

The InChIKey is JNUWXCKRTAEUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2IN4O2S/c1-13(29)25-8-2-3-20-26-27-21(28(20)18-10-15(22)9-16(23)11-18)31-12-19(30)14-4-6-17(24)7-5-14/h4-7,9-11H,2-3,8,12H2,1H3,(H,25,29).

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

N-[3-[4-(3,5-dichlorophenyl)-5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 589.29 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(3,5-dichlorophenyl)-5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 5175500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).