2-(2,4-dichlorophenoxy)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide

C18H24Cl2N4O2S — CID 55391087

About 2-(2,4-dichlorophenoxy)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide

2-(2,4-dichlorophenoxy)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 55391087) has the molecular formula C18H24Cl2N4O2S and a molecular weight of 431.39 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
• PubChem CID: 55391087
• Molecular Formula: C18H24Cl2N4O2S
• Molecular Weight: 431.39 g/mol
• Exact Mass: 430.10
• IUPAC Name: 2-(2,4-dichlorophenoxy)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
• SMILES: CSc1nnc(CCCNC(=O)COc2ccc(Cl)cc2Cl)n1CC(C)C
• InChI: InChI=1S/C18H24Cl2N4O2S/c1-12(2)10-24-16(22-23-18(24)27-3)5-4-8-21-17(25)11-26-15-7-6-13(19)9-14(15)20/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,21,25)
• InChIKey: CFHCYUGSKANPDV-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.39
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (CID 55391087) is 2-(2,4-dichlorophenoxy)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is CSc1nnc(CCCNC(=O)COc2ccc(Cl)cc2Cl)n1CC(C)C.

What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The InChIKey is CFHCYUGSKANPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2N4O2S/c1-12(2)10-24-16(22-23-18(24)27-3)5-4-8-21-17(25)11-26-15-7-6-13(19)9-14(15)20/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,21,25).

What are the key properties of 2-(2,4-dichlorophenoxy)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

2-(2,4-dichlorophenoxy)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 431.39 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 55391087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).