N-[6-[[6-(N'-hydroxycarbamimidoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

C17H15N9O2S — CID 136629572

About N-[6-[[6-(N'-hydroxycarbamimidoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

N-[6-[[6-(N'-hydroxycarbamimidoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (PubChem CID 136629572) has the molecular formula C17H15N9O2S and a molecular weight of 409.44 g/mol. Its IUPAC name is N-[6-[[6-(N'-hydroxycarbamimidoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[6-[[6-(N'-hydroxycarbamimidoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
• PubChem CID: 136629572
• Molecular Formula: C17H15N9O2S
• Molecular Weight: 409.44 g/mol
• Exact Mass: 409.11
• IUPAC Name: N-[6-[[6-(N'-hydroxycarbamimidoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
• SMILES: NC(=NO)c1ccc2nnc(Sc3ccc4nc(NC(=O)C5CC5)cn4n3)n2c1
• InChI: InChI=1S/C17H15N9O2S/c18-15(24-28)10-3-4-13-21-22-17(25(13)7-10)29-14-6-5-12-19-11(8-26(12)23-14)20-16(27)9-1-2-9/h3-9,28H,1-2H2,(H2,18,24)(H,20,27)
• InChIKey: PEZJFRNKWNSIMN-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 148.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.44
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-(N'-hydroxycarbamimidoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[6-[[6-(N'-hydroxycarbamimidoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (CID 136629572) is N-[6-[[6-(N'-hydroxycarbamimidoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[6-[[6-(N'-hydroxycarbamimidoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[6-[[6-(N'-hydroxycarbamimidoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide is NC(=NO)c1ccc2nnc(Sc3ccc4nc(NC(=O)C5CC5)cn4n3)n2c1.

What is the InChIKey of N-[6-[[6-(N'-hydroxycarbamimidoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?

The InChIKey is PEZJFRNKWNSIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N9O2S/c18-15(24-28)10-3-4-13-21-22-17(25(13)7-10)29-14-6-5-12-19-11(8-26(12)23-14)20-16(27)9-1-2-9/h3-9,28H,1-2H2,(H2,18,24)(H,20,27).

What are the key properties of N-[6-[[6-(N'-hydroxycarbamimidoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?

N-[6-[[6-(N'-hydroxycarbamimidoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide has a molecular weight of 409.44 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[6-(N'-hydroxycarbamimidoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 136629572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).