2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

C22H24ClN5O4S — CID 43885000

About 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 43885000) has the molecular formula C22H24ClN5O4S and a molecular weight of 489.99 g/mol. Its IUPAC name is 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 43885000
• Molecular Formula: C22H24ClN5O4S
• Molecular Weight: 489.99 g/mol
• Exact Mass: 489.12
• IUPAC Name: 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• SMILES: CC(C)Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1C(C)Oc1ccccc1Cl
• InChI: InChI=1S/C22H24ClN5O4S/c1-14(2)12-27-21(15(3)32-19-7-5-4-6-18(19)23)25-26-22(27)33-13-20(29)24-16-8-10-17(11-9-16)28(30)31/h4-11,14-15H,12-13H2,1-3H3,(H,24,29)
• InChIKey: HVKNFALSHFYFAQ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.99
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 43885000) is 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is CC(C)Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1C(C)Oc1ccccc1Cl.

What is the InChIKey of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The InChIKey is HVKNFALSHFYFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O4S/c1-14(2)12-27-21(15(3)32-19-7-5-4-6-18(19)23)25-26-22(27)33-13-20(29)24-16-8-10-17(11-9-16)28(30)31/h4-11,14-15H,12-13H2,1-3H3,(H,24,29).

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

2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 489.99 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 43885000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).