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

C17H30N6 — CID 109470126

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

1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 109470126) has the molecular formula C17H30N6 and a molecular weight of 318.47 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
• PubChem CID: 109470126
• Molecular Formula: C17H30N6
• Molecular Weight: 318.47 g/mol
• Exact Mass: 318.25
• IUPAC Name: 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
• SMILES: CCN/C(=N\Cc1nnc2n1CCCC2)NCC1(CC)CCC1
• InChI: InChI=1S/C17H30N6/c1-3-17(9-7-10-17)13-20-16(18-4-2)19-12-15-22-21-14-8-5-6-11-23(14)15/h3-13H2,1-2H3,(H2,18,19,20)
• InChIKey: RIONBSVUWSAZHI-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.47
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-3-[(1-ethylcyclobutyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?

The IUPAC name of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 109470126) is 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

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

The canonical SMILES for 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2n1CCCC2)NCC1(CC)CCC1.

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

The InChIKey is RIONBSVUWSAZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6/c1-3-17(9-7-10-17)13-20-16(18-4-2)19-12-15-22-21-14-8-5-6-11-23(14)15/h3-13H2,1-2H3,(H2,18,19,20).

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

1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 318.47 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 109470126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).