2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide

C22H18N6O3S — CID 2360469

About 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide

2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 2360469) has the molecular formula C22H18N6O3S and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
• PubChem CID: 2360469
• Molecular Formula: C22H18N6O3S
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.12
• IUPAC Name: 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
• SMILES: Cc1ccccc1-n1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cccnc1
• InChI: InChI=1S/C22H18N6O3S/c1-15-6-2-3-10-19(15)27-21(16-7-5-11-23-13-16)25-26-22(27)32-14-20(29)24-17-8-4-9-18(12-17)28(30)31/h2-13H,14H2,1H3,(H,24,29)
• InChIKey: KYATWBCHPPGZMJ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 115.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.49
LogP ≤ 5	4.28
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-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (CID 2360469) is 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is Cc1ccccc1-n1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cccnc1.

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

The InChIKey is KYATWBCHPPGZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3S/c1-15-6-2-3-10-19(15)27-21(16-7-5-11-23-13-16)25-26-22(27)32-14-20(29)24-17-8-4-9-18(12-17)28(30)31/h2-13H,14H2,1H3,(H,24,29).

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

2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 446.49 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 2360469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).