1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C15H23IN6S — CID 111258528

About 1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111258528) has the molecular formula C15H23IN6S and a molecular weight of 446.36 g/mol. Its IUPAC name is 1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111258528
• Molecular Formula: C15H23IN6S
• Molecular Weight: 446.36 g/mol
• Exact Mass: 446.07
• IUPAC Name: 1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2n1CCCC2)NCc1cccs1.I
• InChI: InChI=1S/C15H22N6S.HI/c1-2-16-15(17-10-12-6-5-9-22-12)18-11-14-20-19-13-7-3-4-8-21(13)14;/h5-6,9H,2-4,7-8,10-11H2,1H3,(H2,16,17,18);1H
• InChIKey: OGZJYXHICHQINB-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.36
LogP ≤ 5	2.55
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-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111258528) is 1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2n1CCCC2)NCc1cccs1.I.

What is the InChIKey of 1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is OGZJYXHICHQINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6S.HI/c1-2-16-15(17-10-12-6-5-9-22-12)18-11-14-20-19-13-7-3-4-8-21(13)14;/h5-6,9H,2-4,7-8,10-11H2,1H3,(H2,16,17,18);1H.

What are the key properties of 1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 446.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111258528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).