1-ethyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C21H29IN6OS — CID 111016050

About 1-ethyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111016050) has the molecular formula C21H29IN6OS and a molecular weight of 540.48 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111016050
• Molecular Formula: C21H29IN6OS
• Molecular Weight: 540.48 g/mol
• Exact Mass: 540.12
• IUPAC Name: 1-ethyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2ccccn12)NCC(C)CSc1ccccc1OC.I
• InChI: InChI=1S/C21H28N6OS.HI/c1-4-22-21(24-14-20-26-25-19-11-7-8-12-27(19)20)23-13-16(2)15-29-18-10-6-5-9-17(18)28-3;/h5-12,16H,4,13-15H2,1-3H3,(H2,22,23,24);1H
• InChIKey: YIEZJCCNJPBJFA-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 75.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.48
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111016050) is 1-ethyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCC(C)CSc1ccccc1OC.I.

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

The InChIKey is YIEZJCCNJPBJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS.HI/c1-4-22-21(24-14-20-26-25-19-11-7-8-12-27(19)20)23-13-16(2)15-29-18-10-6-5-9-17(18)28-3;/h5-12,16H,4,13-15H2,1-3H3,(H2,22,23,24);1H.

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

1-ethyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 540.48 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111016050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).