1-ethyl-2-(oxolan-2-ylmethyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine

C17H30N6O2 — CID 111137723

About 1-ethyl-2-(oxolan-2-ylmethyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine

1-ethyl-2-(oxolan-2-ylmethyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (PubChem CID 111137723) has the molecular formula C17H30N6O2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-ethyl-2-(oxolan-2-ylmethyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-(oxolan-2-ylmethyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
• PubChem CID: 111137723
• Molecular Formula: C17H30N6O2
• Molecular Weight: 350.47 g/mol
• Exact Mass: 350.24
• IUPAC Name: 1-ethyl-2-(oxolan-2-ylmethyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
• SMILES: CCN/C(=N\CC1CCCO1)NCCCn1nc2n(c1=O)CCCC2
• InChI: InChI=1S/C17H30N6O2/c1-2-18-16(20-13-14-7-5-12-25-14)19-9-6-11-23-17(24)22-10-4-3-8-15(22)21-23/h14H,2-13H2,1H3,(H2,18,19,20)
• InChIKey: JVWZGUKNRZGZGF-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 85.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.47
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(oxolan-2-ylmethyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-2-(oxolan-2-ylmethyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (CID 111137723) is 1-ethyl-2-(oxolan-2-ylmethyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine.

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

The canonical SMILES for 1-ethyl-2-(oxolan-2-ylmethyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine is CCN/C(=N\CC1CCCO1)NCCCn1nc2n(c1=O)CCCC2.

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

The InChIKey is JVWZGUKNRZGZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O2/c1-2-18-16(20-13-14-7-5-12-25-14)19-9-6-11-23-17(24)22-10-4-3-8-15(22)21-23/h14H,2-13H2,1H3,(H2,18,19,20).

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

1-ethyl-2-(oxolan-2-ylmethyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine has a molecular weight of 350.47 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(oxolan-2-ylmethyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine is sourced from PubChem (CID 111137723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).