N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-(4-chlorophenyl)piperazine-1-carboximidamide;hydroiodide

C18H27ClIN7 — CID 120762630

About N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-(4-chlorophenyl)piperazine-1-carboximidamide;hydroiodide

N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-(4-chlorophenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 120762630) has the molecular formula C18H27ClIN7 and a molecular weight of 503.82 g/mol. Its IUPAC name is N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-(4-chlorophenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-(4-chlorophenyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 120762630
• Molecular Formula: C18H27ClIN7
• Molecular Weight: 503.82 g/mol
• Exact Mass: 503.11
• IUPAC Name: N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-(4-chlorophenyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CC(C)(C)n1ncnc1C/N=C(\N)N1CCN(c2ccc(Cl)cc2)CC1.I
• InChI: InChI=1S/C18H26ClN7.HI/c1-18(2,3)26-16(22-13-23-26)12-21-17(20)25-10-8-24(9-11-25)15-6-4-14(19)5-7-15;/h4-7,13H,8-12H2,1-3H3,(H2,20,21);1H
• InChIKey: DVPAUJWSOVDHNK-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 75.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.82
LogP ≤ 5	2.94
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 N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-(4-chlorophenyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-(4-chlorophenyl)piperazine-1-carboximidamide;hydroiodide (CID 120762630) is N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-(4-chlorophenyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-(4-chlorophenyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-(4-chlorophenyl)piperazine-1-carboximidamide;hydroiodide is CC(C)(C)n1ncnc1C/N=C(\N)N1CCN(c2ccc(Cl)cc2)CC1.I.

What is the InChIKey of N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-(4-chlorophenyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is DVPAUJWSOVDHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN7.HI/c1-18(2,3)26-16(22-13-23-26)12-21-17(20)25-10-8-24(9-11-25)15-6-4-14(19)5-7-15;/h4-7,13H,8-12H2,1-3H3,(H2,20,21);1H.

What are the key properties of N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-(4-chlorophenyl)piperazine-1-carboximidamide;hydroiodide?

N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-(4-chlorophenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 503.82 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-(4-chlorophenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 120762630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).