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

C22H18N6O4S — CID 5300378

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

2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 5300378) has the molecular formula C22H18N6O4S and a molecular weight of 462.49 g/mol. Its IUPAC name is 2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 5300378
• Molecular Formula: C22H18N6O4S
• Molecular Weight: 462.49 g/mol
• Exact Mass: 462.11
• IUPAC Name: 2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• SMILES: COc1ccccc1-n1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccncc1
• InChI: InChI=1S/C22H18N6O4S/c1-32-19-5-3-2-4-18(19)27-21(15-10-12-23-13-11-15)25-26-22(27)33-14-20(29)24-16-6-8-17(9-7-16)28(30)31/h2-13H,14H2,1H3,(H,24,29)
• InChIKey: KFIOXOXYUJFQTR-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 125.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.49
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 5300378) is 2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is COc1ccccc1-n1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccncc1.

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

The InChIKey is KFIOXOXYUJFQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O4S/c1-32-19-5-3-2-4-18(19)27-21(15-10-12-23-13-11-15)25-26-22(27)33-14-20(29)24-16-6-8-17(9-7-16)28(30)31/h2-13H,14H2,1H3,(H,24,29).

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

2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 462.49 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 5300378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).