4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C22H26F2IN7 — CID 109450736

About 4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109450736) has the molecular formula C22H26F2IN7 and a molecular weight of 553.40 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109450736
• Molecular Formula: C22H26F2IN7
• Molecular Weight: 553.40 g/mol
• Exact Mass: 553.13
• IUPAC Name: 4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1nncn1-c1ccccc1)N1CCN(c2cc(F)ccc2F)CC1.I
• InChI: InChI=1S/C22H25F2N7.HI/c1-2-25-22(26-15-21-28-27-16-31(21)18-6-4-3-5-7-18)30-12-10-29(11-13-30)20-14-17(23)8-9-19(20)24;/h3-9,14,16H,2,10-13,15H2,1H3,(H,25,26);1H
• InChIKey: ICERDKSPAJIVBZ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 61.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.40
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 109450736) is 4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1nncn1-c1ccccc1)N1CCN(c2cc(F)ccc2F)CC1.I.

What is the InChIKey of 4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is ICERDKSPAJIVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7.HI/c1-2-25-22(26-15-21-28-27-16-31(21)18-6-4-3-5-7-18)30-12-10-29(11-13-30)20-14-17(23)8-9-19(20)24;/h3-9,14,16H,2,10-13,15H2,1H3,(H,25,26);1H.

What are the key properties of 4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 553.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109450736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).