1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide

C21H27IN6O — CID 111701116

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111701116) has the molecular formula C21H27IN6O and a molecular weight of 506.39 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111701116
• Molecular Formula: C21H27IN6O
• Molecular Weight: 506.39 g/mol
• Exact Mass: 506.13
• IUPAC Name: 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCc1nncn1CCN/C(=N\C)NCc1ccc(Oc2ccccc2)cc1.I
• InChI: InChI=1S/C21H26N6O.HI/c1-3-20-26-25-16-27(20)14-13-23-21(22-2)24-15-17-9-11-19(12-10-17)28-18-7-5-4-6-8-18;/h4-12,16H,3,13-15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: YNQMDTGURBPAJY-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.39
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
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 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide (CID 111701116) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide is CCc1nncn1CCN/C(=N\C)NCc1ccc(Oc2ccccc2)cc1.I.

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

The InChIKey is YNQMDTGURBPAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O.HI/c1-3-20-26-25-16-27(20)14-13-23-21(22-2)24-15-17-9-11-19(12-10-17)28-18-7-5-4-6-8-18;/h4-12,16H,3,13-15H2,1-2H3,(H2,22,23,24);1H.

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111701116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).