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

C19H13IN4O3S — CID 6402392

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

2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-iodophenyl)acetamide (PubChem CID 6402392) has the molecular formula C19H13IN4O3S and a molecular weight of 504.31 g/mol. Its IUPAC name is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-iodophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-iodophenyl)acetamide
• PubChem CID: 6402392
• Molecular Formula: C19H13IN4O3S
• Molecular Weight: 504.31 g/mol
• Exact Mass: 503.98
• IUPAC Name: 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-iodophenyl)acetamide
• SMILES: O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1I
• InChI: InChI=1S/C19H13IN4O3S/c20-12-5-1-2-6-13(12)21-16(25)11-28-19-22-17(14-7-3-9-26-14)18(23-24-19)15-8-4-10-27-15/h1-10H,11H2,(H,21,25)
• InChIKey: BDXKHZAAPWIKCD-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 94.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.31
LogP ≤ 5	4.73
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'}, {'alert_name': 'iodine', '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-(2-iodophenyl)acetamide?

The IUPAC name of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-iodophenyl)acetamide (CID 6402392) is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-iodophenyl)acetamide.

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

The canonical SMILES for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-iodophenyl)acetamide is O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1I.

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

The InChIKey is BDXKHZAAPWIKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13IN4O3S/c20-12-5-1-2-6-13(12)21-16(25)11-28-19-22-17(14-7-3-9-26-14)18(23-24-19)15-8-4-10-27-15/h1-10H,11H2,(H,21,25).

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

2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-iodophenyl)acetamide has a molecular weight of 504.31 g/mol, XLogP of 4.73, 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-(2-iodophenyl)acetamide is sourced from PubChem (CID 6402392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).