3-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]ethylsulfanyl]-5,6-bis(furan-2-yl)-1,2,4-triazine

C24H16N6O4S2 — CID 6413506

About 3-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]ethylsulfanyl]-5,6-bis(furan-2-yl)-1,2,4-triazine

3-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]ethylsulfanyl]-5,6-bis(furan-2-yl)-1,2,4-triazine (PubChem CID 6413506) has the molecular formula C24H16N6O4S2 and a molecular weight of 516.56 g/mol. Its IUPAC name is 3-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]ethylsulfanyl]-5,6-bis(furan-2-yl)-1,2,4-triazine.

Molecular Properties

• Compound Name: 3-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]ethylsulfanyl]-5,6-bis(furan-2-yl)-1,2,4-triazine
• PubChem CID: 6413506
• Molecular Formula: C24H16N6O4S2
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.07
• IUPAC Name: 3-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]ethylsulfanyl]-5,6-bis(furan-2-yl)-1,2,4-triazine
• SMILES: c1coc(-c2nnc(SCCSc3nnc(-c4ccco4)c(-c4ccco4)n3)nc2-c2ccco2)c1
• InChI: InChI=1S/C24H16N6O4S2/c1-5-15(31-9-1)19-21(17-7-3-11-33-17)27-29-23(25-19)35-13-14-36-24-26-20(16-6-2-10-32-16)22(28-30-24)18-8-4-12-34-18/h1-12H,13-14H2
• InChIKey: IDMYSMXRSYWVNK-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 129.90 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]ethylsulfanyl]-5,6-bis(furan-2-yl)-1,2,4-triazine (CID 6413506) is 3-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]ethylsulfanyl]-5,6-bis(furan-2-yl)-1,2,4-triazine.

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

The canonical SMILES for 3-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]ethylsulfanyl]-5,6-bis(furan-2-yl)-1,2,4-triazine is c1coc(-c2nnc(SCCSc3nnc(-c4ccco4)c(-c4ccco4)n3)nc2-c2ccco2)c1.

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

The InChIKey is IDMYSMXRSYWVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N6O4S2/c1-5-15(31-9-1)19-21(17-7-3-11-33-17)27-29-23(25-19)35-13-14-36-24-26-20(16-6-2-10-32-16)22(28-30-24)18-8-4-12-34-18/h1-12H,13-14H2.

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

3-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]ethylsulfanyl]-5,6-bis(furan-2-yl)-1,2,4-triazine has a molecular weight of 516.56 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]ethylsulfanyl]-5,6-bis(furan-2-yl)-1,2,4-triazine is sourced from PubChem (CID 6413506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).