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

C16H24N6S — CID 111349032

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

1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111349032) has the molecular formula C16H24N6S and a molecular weight of 332.48 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-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
• PubChem CID: 111349032
• Molecular Formula: C16H24N6S
• Molecular Weight: 332.48 g/mol
• Exact Mass: 332.18
• IUPAC Name: 1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
• SMILES: CCN/C(=N\Cc1nnc2n1CCCC2)NCCc1cccs1
• InChI: InChI=1S/C16H24N6S/c1-2-17-16(18-9-8-13-6-5-11-23-13)19-12-15-21-20-14-7-3-4-10-22(14)15/h5-6,11H,2-4,7-10,12H2,1H3,(H2,17,18,19)
• InChIKey: MZHHKIAJGBQQEK-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.48
LogP ≤ 5	1.97
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'}

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-(2-thiophen-2-ylethyl)guanidine?

The IUPAC name of 1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine (CID 111349032) is 1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine.

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-(2-thiophen-2-ylethyl)guanidine?

The canonical SMILES for 1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine is CCN/C(=N\Cc1nnc2n1CCCC2)NCCc1cccs1.

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

The InChIKey is MZHHKIAJGBQQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6S/c1-2-17-16(18-9-8-13-6-5-11-23-13)19-12-15-21-20-14-7-3-4-10-22(14)15/h5-6,11H,2-4,7-10,12H2,1H3,(H2,17,18,19).

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-(2-thiophen-2-ylethyl)guanidine?

1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 332.48 g/mol, XLogP of 1.97, 6 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-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111349032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).