1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide

C18H20Cl3IN6O — CID 109464403

About 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide

1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide (PubChem CID 109464403) has the molecular formula C18H20Cl3IN6O and a molecular weight of 569.66 g/mol. Its IUPAC name is 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
• PubChem CID: 109464403
• Molecular Formula: C18H20Cl3IN6O
• Molecular Weight: 569.66 g/mol
• Exact Mass: 567.98
• IUPAC Name: 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2ccccn12)NCCOc1c(Cl)cc(Cl)cc1Cl.I
• InChI: InChI=1S/C18H19Cl3N6O.HI/c1-2-22-18(24-11-16-26-25-15-5-3-4-7-27(15)16)23-6-8-28-17-13(20)9-12(19)10-14(17)21;/h3-5,7,9-10H,2,6,8,11H2,1H3,(H2,22,23,24);1H
• InChIKey: NUCUNRLPABTCAM-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 75.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide (CID 109464403) is 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCCOc1c(Cl)cc(Cl)cc1Cl.I.

What is the InChIKey of 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?

The InChIKey is NUCUNRLPABTCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl3N6O.HI/c1-2-22-18(24-11-16-26-25-15-5-3-4-7-27(15)16)23-6-8-28-17-13(20)9-12(19)10-14(17)21;/h3-5,7,9-10H,2,6,8,11H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?

1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 569.66 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109464403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).