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

C20H23ClIN7 — CID 119147445

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

4-(4-chlorophenyl)-N'-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 119147445) has the molecular formula C20H23ClIN7 and a molecular weight of 523.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N'-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-N'-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 119147445
• Molecular Formula: C20H23ClIN7
• Molecular Weight: 523.81 g/mol
• Exact Mass: 523.07
• IUPAC Name: 4-(4-chlorophenyl)-N'-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: I.N/C(=N\Cc1cccc(-n2cncn2)c1)N1CCN(c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C20H22ClN7.HI/c21-17-4-6-18(7-5-17)26-8-10-27(11-9-26)20(22)24-13-16-2-1-3-19(12-16)28-15-23-14-25-28;/h1-7,12,14-15H,8-11,13H2,(H2,22,24);1H
• InChIKey: SAUITOCHFHIWPD-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 75.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.81
LogP ≤ 5	3.18
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-(4-chlorophenyl)-N'-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(4-chlorophenyl)-N'-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 119147445) is 4-(4-chlorophenyl)-N'-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for 4-(4-chlorophenyl)-N'-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1cccc(-n2cncn2)c1)N1CCN(c2ccc(Cl)cc2)CC1.

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

The InChIKey is SAUITOCHFHIWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7.HI/c21-17-4-6-18(7-5-17)26-8-10-27(11-9-26)20(22)24-13-16-2-1-3-19(12-16)28-15-23-14-25-28;/h1-7,12,14-15H,8-11,13H2,(H2,22,24);1H.

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

4-(4-chlorophenyl)-N'-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 523.81 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-N'-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119147445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).