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

C20H27IN6O3 — CID 111013392

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

1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111013392) has the molecular formula C20H27IN6O3 and a molecular weight of 526.38 g/mol. Its IUPAC name is 1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111013392
• Molecular Formula: C20H27IN6O3
• Molecular Weight: 526.38 g/mol
• Exact Mass: 526.12
• IUPAC Name: 1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCc1nnc2ccccn12.I
• InChI: InChI=1S/C20H26N6O3.HI/c1-5-21-20(23-13-17-25-24-16-8-6-7-11-26(16)17)22-12-14-9-10-15(27-2)19(29-4)18(14)28-3;/h6-11H,5,12-13H2,1-4H3,(H2,21,22,23);1H
• InChIKey: IUCRPQLIDMZNPJ-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 94.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.38
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111013392) is 1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCc1nnc2ccccn12.I.

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

The InChIKey is IUCRPQLIDMZNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3.HI/c1-5-21-20(23-13-17-25-24-16-8-6-7-11-26(16)17)22-12-14-9-10-15(27-2)19(29-4)18(14)28-3;/h6-11H,5,12-13H2,1-4H3,(H2,21,22,23);1H.

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

1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 526.38 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111013392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).