2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide

C21H30ClN5O2S — CID 4676175

About 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide

2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide (PubChem CID 4676175) has the molecular formula C21H30ClN5O2S and a molecular weight of 452.02 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
• PubChem CID: 4676175
• Molecular Formula: C21H30ClN5O2S
• Molecular Weight: 452.02 g/mol
• Exact Mass: 451.18
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
• SMILES: CCCCCCn1c(SCC(=O)NC(=O)NCC(C)C)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C21H30ClN5O2S/c1-4-5-6-7-12-27-19(16-8-10-17(22)11-9-16)25-26-21(27)30-14-18(28)24-20(29)23-13-15(2)3/h8-11,15H,4-7,12-14H2,1-3H3,(H2,23,24,28,29)
• InChIKey: DHXQSCDTBUWEAD-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.02
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
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-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide (CID 4676175) is 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide.

What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide?

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide is CCCCCCn1c(SCC(=O)NC(=O)NCC(C)C)nnc1-c1ccc(Cl)cc1.

What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide?

The InChIKey is DHXQSCDTBUWEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O2S/c1-4-5-6-7-12-27-19(16-8-10-17(22)11-9-16)25-26-21(27)30-14-18(28)24-20(29)23-13-15(2)3/h8-11,15H,4-7,12-14H2,1-3H3,(H2,23,24,28,29).

What are the key properties of 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide?

2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide has a molecular weight of 452.02 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide is sourced from PubChem (CID 4676175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).