2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide

C23H25ClN6O3S — CID 16515351

About 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide

2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide (PubChem CID 16515351) has the molecular formula C23H25ClN6O3S and a molecular weight of 501.01 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide
• PubChem CID: 16515351
• Molecular Formula: C23H25ClN6O3S
• Molecular Weight: 501.01 g/mol
• Exact Mass: 500.14
• IUPAC Name: 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide
• SMILES: O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)Nc1cc(Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C23H25ClN6O3S/c24-18-9-10-20(30(32)33)19(13-18)25-22(31)16-34-23-27-26-21(15-28-11-5-2-6-12-28)29(23)14-17-7-3-1-4-8-17/h1,3-4,7-10,13H,2,5-6,11-12,14-16H2,(H,25,31)
• InChIKey: CMBQTALOHJIWFP-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 106.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.01
LogP ≤ 5	4.60
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-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide (CID 16515351) is 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide?

The canonical SMILES for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide is O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)Nc1cc(Cl)ccc1[N+](=O)[O-].

What is the InChIKey of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide?

The InChIKey is CMBQTALOHJIWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O3S/c24-18-9-10-20(30(32)33)19(13-18)25-22(31)16-34-23-27-26-21(15-28-11-5-2-6-12-28)29(23)14-17-7-3-1-4-8-17/h1,3-4,7-10,13H,2,5-6,11-12,14-16H2,(H,25,31).

What are the key properties of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide?

2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide has a molecular weight of 501.01 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide is sourced from PubChem (CID 16515351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).