1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C20H28F3IN6O2 — CID 111848086

About 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111848086) has the molecular formula C20H28F3IN6O2 and a molecular weight of 568.38 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111848086
• Molecular Formula: C20H28F3IN6O2
• Molecular Weight: 568.38 g/mol
• Exact Mass: 568.13
• IUPAC Name: 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1OC(F)(F)F)NCCCn1nc2n(c1=O)CCCC2.I
• InChI: InChI=1S/C20H27F3N6O2.HI/c1-2-24-18(26-14-15-8-3-4-9-16(15)31-20(21,22)23)25-11-7-13-29-19(30)28-12-6-5-10-17(28)27-29;/h3-4,8-9H,2,5-7,10-14H2,1H3,(H2,24,25,26);1H
• InChIKey: OTYYXHSSPWSJPV-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 85.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.38
LogP ≤ 5	3.04
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-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111848086) is 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC(F)(F)F)NCCCn1nc2n(c1=O)CCCC2.I.

What is the InChIKey of 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is OTYYXHSSPWSJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N6O2.HI/c1-2-24-18(26-14-15-8-3-4-9-16(15)31-20(21,22)23)25-11-7-13-29-19(30)28-12-6-5-10-17(28)27-29;/h3-4,8-9H,2,5-7,10-14H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 568.38 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111848086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).