2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide

C21H17ClN4O5S — CID 6403399

About 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide

2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide (PubChem CID 6403399) has the molecular formula C21H17ClN4O5S and a molecular weight of 472.91 g/mol. Its IUPAC name is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
• PubChem CID: 6403399
• Molecular Formula: C21H17ClN4O5S
• Molecular Weight: 472.91 g/mol
• Exact Mass: 472.06
• IUPAC Name: 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
• SMILES: COc1cc(OC)c(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1Cl
• InChI: InChI=1S/C21H17ClN4O5S/c1-28-16-10-17(29-2)13(9-12(16)22)23-18(27)11-32-21-24-19(14-5-3-7-30-14)20(25-26-21)15-6-4-8-31-15/h3-10H,11H2,1-2H3,(H,23,27)
• InChIKey: SPNGUHNQYQAWRL-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 112.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.91
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_6_furan(4)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide?

The IUPAC name of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide (CID 6403399) is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide is COc1cc(OC)c(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1Cl.

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

The InChIKey is SPNGUHNQYQAWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O5S/c1-28-16-10-17(29-2)13(9-12(16)22)23-18(27)11-32-21-24-19(14-5-3-7-30-14)20(25-26-21)15-6-4-8-31-15/h3-10H,11H2,1-2H3,(H,23,27).

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

2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide has a molecular weight of 472.91 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 6403399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).