ethyl 3-[[4-amino-6-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]propanoate

C13H16N8O5 — CID 25242760

About ethyl 3-[[4-amino-6-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]propanoate

ethyl 3-[[4-amino-6-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]propanoate (PubChem CID 25242760) has the molecular formula C13H16N8O5 and a molecular weight of 364.32 g/mol. Its IUPAC name is ethyl 3-[[4-amino-6-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[4-amino-6-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]propanoate
• PubChem CID: 25242760
• Molecular Formula: C13H16N8O5
• Molecular Weight: 364.32 g/mol
• Exact Mass: 364.12
• IUPAC Name: ethyl 3-[[4-amino-6-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]propanoate
• SMILES: CCOC(=O)CCNc1nc(N)nc(N/N=C/c2ccc([N+](=O)[O-])o2)n1
• InChI: InChI=1S/C13H16N8O5/c1-2-25-10(22)5-6-15-12-17-11(14)18-13(19-12)20-16-7-8-3-4-9(26-8)21(23)24/h3-4,7H,2,5-6H2,1H3,(H4,14,15,17,18,19,20)/b16-7+
• InChIKey: JMWRYEYIWHFSSL-FRKPEAEDSA-N
• XLogP: 0.77
• TPSA: 183.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.32
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 ethyl 3-[[4-amino-6-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]propanoate?

The IUPAC name of ethyl 3-[[4-amino-6-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]propanoate (CID 25242760) is ethyl 3-[[4-amino-6-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[4-amino-6-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]propanoate?

The canonical SMILES for ethyl 3-[[4-amino-6-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]propanoate is CCOC(=O)CCNc1nc(N)nc(N/N=C/c2ccc([N+](=O)[O-])o2)n1.

What is the InChIKey of ethyl 3-[[4-amino-6-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]propanoate?

The InChIKey is JMWRYEYIWHFSSL-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H16N8O5/c1-2-25-10(22)5-6-15-12-17-11(14)18-13(19-12)20-16-7-8-3-4-9(26-8)21(23)24/h3-4,7H,2,5-6H2,1H3,(H4,14,15,17,18,19,20)/b16-7+.

What are the key properties of ethyl 3-[[4-amino-6-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]propanoate?

ethyl 3-[[4-amino-6-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]propanoate has a molecular weight of 364.32 g/mol, XLogP of 0.77, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[4-amino-6-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1,3,5-triazin-2-yl]amino]propanoate is sourced from PubChem (CID 25242760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).