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

C19H25IN6O3 — CID 111016170

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

2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111016170) has the molecular formula C19H25IN6O3 and a molecular weight of 512.35 g/mol. Its IUPAC name is 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111016170
• Molecular Formula: C19H25IN6O3
• Molecular Weight: 512.35 g/mol
• Exact Mass: 512.10
• IUPAC Name: 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1c(OC)cc(OC)cc1OC)NCc1nnc2ccccn12.I
• InChI: InChI=1S/C19H24N6O3.HI/c1-20-19(22-12-18-24-23-17-7-5-6-8-25(17)18)21-11-14-15(27-3)9-13(26-2)10-16(14)28-4;/h5-10H,11-12H2,1-4H3,(H2,20,21,22);1H
• InChIKey: NYYKAMKMYSNVBN-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 94.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.35
LogP ≤ 5	2.24
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 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111016170) is 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1c(OC)cc(OC)cc1OC)NCc1nnc2ccccn12.I.

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

The InChIKey is NYYKAMKMYSNVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3.HI/c1-20-19(22-12-18-24-23-17-7-5-6-8-25(17)18)21-11-14-15(27-3)9-13(26-2)10-16(14)28-4;/h5-10H,11-12H2,1-4H3,(H2,20,21,22);1H.

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

2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 512.35 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111016170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).