2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

C25H21N5O5S — CID 6413593

About 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 6413593) has the molecular formula C25H21N5O5S and a molecular weight of 503.54 g/mol. Its IUPAC name is 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 6413593
• Molecular Formula: C25H21N5O5S
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.13
• IUPAC Name: 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nc2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C25H21N5O5S/c1-34-20-11-3-16(4-12-20)23-24(17-5-13-21(35-2)14-6-17)28-29-25(27-23)36-15-22(31)26-18-7-9-19(10-8-18)30(32)33/h3-14H,15H2,1-2H3,(H,26,31)
• InChIKey: YTWJHXZYKDJZTA-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 129.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	4.86
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-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 6413593) is 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The canonical SMILES for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nc2-c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The InChIKey is YTWJHXZYKDJZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5S/c1-34-20-11-3-16(4-12-20)23-24(17-5-13-21(35-2)14-6-17)28-29-25(27-23)36-15-22(31)26-18-7-9-19(10-8-18)30(32)33/h3-14H,15H2,1-2H3,(H,26,31).

What are the key properties of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 503.54 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 6413593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).