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

C19H13N5O6S — CID 169174710

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

2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-hydroxy-4-nitrophenyl)acetamide (PubChem CID 169174710) has the molecular formula C19H13N5O6S and a molecular weight of 439.41 g/mol. Its IUPAC name is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-hydroxy-4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-hydroxy-4-nitrophenyl)acetamide
• PubChem CID: 169174710
• Molecular Formula: C19H13N5O6S
• Molecular Weight: 439.41 g/mol
• Exact Mass: 439.06
• IUPAC Name: 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-hydroxy-4-nitrophenyl)acetamide
• SMILES: O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccc([N+](=O)[O-])cc1O
• InChI: InChI=1S/C19H13N5O6S/c25-13-9-11(24(27)28)5-6-12(13)20-16(26)10-31-19-21-17(14-3-1-7-29-14)18(22-23-19)15-4-2-8-30-15/h1-9,25H,10H2,(H,20,26)
• InChIKey: HXZDEPQUSOFBBE-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 157.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.41
LogP ≤ 5	3.74
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'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-hydroxy-4-nitrophenyl)acetamide?

The IUPAC name of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-hydroxy-4-nitrophenyl)acetamide (CID 169174710) is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-hydroxy-4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-hydroxy-4-nitrophenyl)acetamide is O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccc([N+](=O)[O-])cc1O.

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

The InChIKey is HXZDEPQUSOFBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O6S/c25-13-9-11(24(27)28)5-6-12(13)20-16(26)10-31-19-21-17(14-3-1-7-29-14)18(22-23-19)15-4-2-8-30-15/h1-9,25H,10H2,(H,20,26).

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

2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-hydroxy-4-nitrophenyl)acetamide has a molecular weight of 439.41 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-hydroxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 169174710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).