1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide

C20H29IN8 — CID 111530926

About 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (PubChem CID 111530926) has the molecular formula C20H29IN8 and a molecular weight of 508.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
• PubChem CID: 111530926
• Molecular Formula: C20H29IN8
• Molecular Weight: 508.41 g/mol
• Exact Mass: 508.16
• IUPAC Name: 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCCn1cnnc1)NCCc1ccc(-n2cccn2)cc1.I
• InChI: InChI=1S/C20H28N8.HI/c1-2-21-20(22-11-3-4-14-27-16-24-25-17-27)23-13-10-18-6-8-19(9-7-18)28-15-5-12-26-28;/h5-9,12,15-17H,2-4,10-11,13-14H2,1H3,(H2,21,22,23);1H
• InChIKey: CXOFQLWYMIXZQZ-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.41
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
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 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (CID 111530926) is 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CCCCn1cnnc1)NCCc1ccc(-n2cccn2)cc1.I.

What is the InChIKey of 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?

The InChIKey is CXOFQLWYMIXZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8.HI/c1-2-21-20(22-11-3-4-14-27-16-24-25-17-27)23-13-10-18-6-8-19(9-7-18)28-15-5-12-26-28;/h5-9,12,15-17H,2-4,10-11,13-14H2,1H3,(H2,21,22,23);1H.

What are the key properties of 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?

1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide has a molecular weight of 508.41 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111530926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).