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

C21H30F3IN6O — CID 110020892

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110020892) has the molecular formula C21H30F3IN6O and a molecular weight of 566.41 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 110020892
• Molecular Formula: C21H30F3IN6O
• Molecular Weight: 566.41 g/mol
• Exact Mass: 566.15
• IUPAC Name: 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCc1nncn1CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC1CCCCO1.I
• InChI: InChI=1S/C21H29F3N6O.HI/c1-2-19-29-28-15-30(19)10-9-25-20(27-14-18-8-3-4-11-31-18)26-13-16-6-5-7-17(12-16)21(22,23)24;/h5-7,12,15,18H,2-4,8-11,13-14H2,1H3,(H2,25,26,27);1H
• InChIKey: PRIFMYWIMOQZDO-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.41
LogP ≤ 5	3.78
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]-3-(oxan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 110020892) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCc1nncn1CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC1CCCCO1.I.

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

The InChIKey is PRIFMYWIMOQZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N6O.HI/c1-2-19-29-28-15-30(19)10-9-25-20(27-14-18-8-3-4-11-31-18)26-13-16-6-5-7-17(12-16)21(22,23)24;/h5-7,12,15,18H,2-4,8-11,13-14H2,1H3,(H2,25,26,27);1H.

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 566.41 g/mol, XLogP of 3.78, 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]-3-(oxan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110020892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).