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

C19H24ClIN6O — CID 111499932

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

1-[2-(3-chlorophenyl)-2-methoxyethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111499932) has the molecular formula C19H24ClIN6O and a molecular weight of 514.80 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-methoxyethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-chlorophenyl)-2-methoxyethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111499932
• Molecular Formula: C19H24ClIN6O
• Molecular Weight: 514.80 g/mol
• Exact Mass: 514.07
• IUPAC Name: 1-[2-(3-chlorophenyl)-2-methoxyethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2ccccn12)NCC(OC)c1cccc(Cl)c1.I
• InChI: InChI=1S/C19H23ClN6O.HI/c1-3-21-19(22-12-16(27-2)14-7-6-8-15(20)11-14)23-13-18-25-24-17-9-4-5-10-26(17)18;/h4-11,16H,3,12-13H2,1-2H3,(H2,21,22,23);1H
• InChIKey: HSTFGOMIKUGMSJ-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 75.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.80
LogP ≤ 5	3.44
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-chlorophenyl)-2-methoxyethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-chlorophenyl)-2-methoxyethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111499932) is 1-[2-(3-chlorophenyl)-2-methoxyethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3-chlorophenyl)-2-methoxyethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCC(OC)c1cccc(Cl)c1.I.

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

The InChIKey is HSTFGOMIKUGMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O.HI/c1-3-21-19(22-12-16(27-2)14-7-6-8-15(20)11-14)23-13-18-25-24-17-9-4-5-10-26(17)18;/h4-11,16H,3,12-13H2,1-2H3,(H2,21,22,23);1H.

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

1-[2-(3-chlorophenyl)-2-methoxyethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 514.80 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-chlorophenyl)-2-methoxyethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111499932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).