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

C18H26F3IN6O — CID 111700342

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

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111700342) has the molecular formula C18H26F3IN6O and a molecular weight of 526.35 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
• PubChem CID: 111700342
• Molecular Formula: C18H26F3IN6O
• Molecular Weight: 526.35 g/mol
• Exact Mass: 526.12
• IUPAC Name: 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1ccc(OC(F)(F)F)cc1)NCCn1cnnc1CC.I
• InChI: InChI=1S/C18H25F3N6O.HI/c1-3-16-26-25-13-27(16)12-11-24-17(22-4-2)23-10-9-14-5-7-15(8-6-14)28-18(19,20)21;/h5-8,13H,3-4,9-12H2,1-2H3,(H2,22,23,24);1H
• InChIKey: HHMXJBKDYSPXFD-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.35
LogP ≤ 5	3.15
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-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide (CID 111700342) is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccc(OC(F)(F)F)cc1)NCCn1cnnc1CC.I.

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

The InChIKey is HHMXJBKDYSPXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N6O.HI/c1-3-16-26-25-13-27(16)12-11-24-17(22-4-2)23-10-9-14-5-7-15(8-6-14)28-18(19,20)21;/h5-8,13H,3-4,9-12H2,1-2H3,(H2,22,23,24);1H.

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

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 526.35 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111700342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).