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

C18H33F3IN7O — CID 109376958

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

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376958) has the molecular formula C18H33F3IN7O and a molecular weight of 547.41 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-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-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109376958
• Molecular Formula: C18H33F3IN7O
• Molecular Weight: 547.41 g/mol
• Exact Mass: 547.17
• IUPAC Name: N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCOCCCN/C(=N\Cc1nnc(C)n1C)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C18H32F3N7O.HI/c1-5-29-12-6-7-22-17(23-13-16-25-24-15(3)26(16)4)28-10-8-27(9-11-28)14(2)18(19,20)21;/h14H,5-13H2,1-4H3,(H,22,23);1H
• InChIKey: IYLZXRJAMILZGX-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 70.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.41
LogP ≤ 5	2.18
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-ethoxypropyl)-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-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376958) is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-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-ethoxypropyl)-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-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCOCCCN/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-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is IYLZXRJAMILZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N7O.HI/c1-5-29-12-6-7-22-17(23-13-16-25-24-15(3)26(16)4)28-10-8-27(9-11-28)14(2)18(19,20)21;/h14H,5-13H2,1-4H3,(H,22,23);1H.

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

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 547.41 g/mol, XLogP of 2.18, 8 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-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).