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

C20H15ClN4O3S — CID 6403909

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

2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 6403909) has the molecular formula C20H15ClN4O3S and a molecular weight of 426.89 g/mol. Its IUPAC name is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
• PubChem CID: 6403909
• Molecular Formula: C20H15ClN4O3S
• Molecular Weight: 426.89 g/mol
• Exact Mass: 426.06
• IUPAC Name: 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1Cl
• InChI: InChI=1S/C20H15ClN4O3S/c1-12-6-7-13(10-14(12)21)22-17(26)11-29-20-23-18(15-4-2-8-27-15)19(24-25-20)16-5-3-9-28-16/h2-10H,11H2,1H3,(H,22,26)
• InChIKey: GHOBUBUERVBEIY-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 94.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.89
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3-chloro-4-methylphenyl)acetamide?

The IUPAC name of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (CID 6403909) is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(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-(3-chloro-4-methylphenyl)acetamide?

The InChIKey is GHOBUBUERVBEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3S/c1-12-6-7-13(10-14(12)21)22-17(26)11-29-20-23-18(15-4-2-8-27-15)19(24-25-20)16-5-3-9-28-16/h2-10H,11H2,1H3,(H,22,26).

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

2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 426.89 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 6403909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).