ethane;N'-hydroxy-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]amino]pyrazine-2-carboximidamide

C16H16F3N7O3 — CID 155585292

About ethane;N'-hydroxy-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]amino]pyrazine-2-carboximidamide

ethane;N'-hydroxy-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]amino]pyrazine-2-carboximidamide (PubChem CID 155585292) has the molecular formula C16H16F3N7O3 and a molecular weight of 411.34 g/mol. Its IUPAC name is ethane;N'-hydroxy-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]amino]pyrazine-2-carboximidamide.

Molecular Properties

• Compound Name: ethane;N'-hydroxy-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]amino]pyrazine-2-carboximidamide
• PubChem CID: 155585292
• Molecular Formula: C16H16F3N7O3
• Molecular Weight: 411.34 g/mol
• Exact Mass: 411.13
• IUPAC Name: ethane;N'-hydroxy-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]amino]pyrazine-2-carboximidamide
• SMILES: CC.N/C(=N\O)c1cnc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)no2)cn1
• InChI: InChI=1S/C14H10F3N7O3.C2H6/c15-14(16,17)26-8-3-1-7(2-4-8)12-22-13(27-24-12)21-10-6-19-9(5-20-10)11(18)23-25;1-2/h1-6,25H,(H2,18,23)(H,20,21,22,24);1-2H3
• InChIKey: XBISINUUMBOEMB-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 144.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.34
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 ethane;N'-hydroxy-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]amino]pyrazine-2-carboximidamide?

The IUPAC name of ethane;N'-hydroxy-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]amino]pyrazine-2-carboximidamide (CID 155585292) is ethane;N'-hydroxy-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]amino]pyrazine-2-carboximidamide.

What is the SMILES notation for ethane;N'-hydroxy-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]amino]pyrazine-2-carboximidamide?

The canonical SMILES for ethane;N'-hydroxy-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]amino]pyrazine-2-carboximidamide is CC.N/C(=N\O)c1cnc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)no2)cn1.

What is the InChIKey of ethane;N'-hydroxy-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]amino]pyrazine-2-carboximidamide?

The InChIKey is XBISINUUMBOEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N7O3.C2H6/c15-14(16,17)26-8-3-1-7(2-4-8)12-22-13(27-24-12)21-10-6-19-9(5-20-10)11(18)23-25;1-2/h1-6,25H,(H2,18,23)(H,20,21,22,24);1-2H3.

What are the key properties of ethane;N'-hydroxy-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]amino]pyrazine-2-carboximidamide?

ethane;N'-hydroxy-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]amino]pyrazine-2-carboximidamide has a molecular weight of 411.34 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N'-hydroxy-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]amino]pyrazine-2-carboximidamide is sourced from PubChem (CID 155585292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).