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

C20H28F3IN6 — CID 111700172

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

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide (PubChem CID 111700172) has the molecular formula C20H28F3IN6 and a molecular weight of 536.38 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
• PubChem CID: 111700172
• Molecular Formula: C20H28F3IN6
• Molecular Weight: 536.38 g/mol
• Exact Mass: 536.14
• IUPAC Name: 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(c2cccc(C(F)(F)F)c2)CC1)NCCn1cnnc1CC.I
• InChI: InChI=1S/C20H27F3N6.HI/c1-3-17-28-27-14-29(17)11-10-25-18(24-4-2)26-13-19(8-9-19)15-6-5-7-16(12-15)20(21,22)23;/h5-7,12,14H,3-4,8-11,13H2,1-2H3,(H2,24,25,26);1H
• InChIKey: YBHKETXKHXRUCL-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.38
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide (CID 111700172) is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2cccc(C(F)(F)F)c2)CC1)NCCn1cnnc1CC.I.

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

The InChIKey is YBHKETXKHXRUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N6.HI/c1-3-17-28-27-14-29(17)11-10-25-18(24-4-2)26-13-19(8-9-19)15-6-5-7-16(12-15)20(21,22)23;/h5-7,12,14H,3-4,8-11,13H2,1-2H3,(H2,24,25,26);1H.

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

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide has a molecular weight of 536.38 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111700172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).