3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide

C25H20N6O5S2 — CID 25039877

About 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide

3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 25039877) has the molecular formula C25H20N6O5S2 and a molecular weight of 548.61 g/mol. Its IUPAC name is 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
• PubChem CID: 25039877
• Molecular Formula: C25H20N6O5S2
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.09
• IUPAC Name: 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
• SMILES: O=C(CCSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
• InChI: InChI=1S/C25H20N6O5S2/c32-22(27-17-8-10-18(11-9-17)38(33,34)31-21-7-1-2-13-26-21)12-16-37-25-28-23(19-5-3-14-35-19)24(29-30-25)20-6-4-15-36-20/h1-11,13-15H,12,16H2,(H,26,31)(H,27,32)
• InChIKey: YMUYABKSXJDHFM-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 153.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide?

The IUPAC name of 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide (CID 25039877) is 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide.

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

The canonical SMILES for 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide is O=C(CCSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1.

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

The InChIKey is YMUYABKSXJDHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O5S2/c32-22(27-17-8-10-18(11-9-17)38(33,34)31-21-7-1-2-13-26-21)12-16-37-25-28-23(19-5-3-14-35-19)24(29-30-25)20-6-4-15-36-20/h1-11,13-15H,12,16H2,(H,26,31)(H,27,32).

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

3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 548.61 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 25039877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).