N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C17H31F3IN7O — CID 109376462

About N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376462) has the molecular formula C17H31F3IN7O and a molecular weight of 533.38 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109376462
• Molecular Formula: C17H31F3IN7O
• Molecular Weight: 533.38 g/mol
• Exact Mass: 533.16
• IUPAC Name: N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: COCCCN/C(=N\Cc1nnc(C)n1C)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C17H30F3N7O.HI/c1-13(17(18,19)20)26-7-9-27(10-8-26)16(21-6-5-11-28-4)22-12-15-24-23-14(2)25(15)3;/h13H,5-12H2,1-4H3,(H,21,22);1H
• InChIKey: CFIRDKJXESGOEK-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 70.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.38
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376462) is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is COCCCN/C(=N\Cc1nnc(C)n1C)N1CCN(C(C)C(F)(F)F)CC1.I.

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

The InChIKey is CFIRDKJXESGOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N7O.HI/c1-13(17(18,19)20)26-7-9-27(10-8-26)16(21-6-5-11-28-4)22-12-15-24-23-14(2)25(15)3;/h13H,5-12H2,1-4H3,(H,21,22);1H.

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

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 533.38 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).