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

C15H28N6O — CID 111125003

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

1-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylguanidine (PubChem CID 111125003) has the molecular formula C15H28N6O and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylguanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylguanidine
• PubChem CID: 111125003
• Molecular Formula: C15H28N6O
• Molecular Weight: 308.43 g/mol
• Exact Mass: 308.23
• IUPAC Name: 1-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylguanidine
• SMILES: CCN/C(=N\CCCn1nc2n(c1=O)CCCC2)NC(C)C
• InChI: InChI=1S/C15H28N6O/c1-4-16-14(18-12(2)3)17-9-7-11-21-15(22)20-10-6-5-8-13(20)19-21/h12H,4-11H2,1-3H3,(H2,16,17,18)
• InChIKey: PLAFTIKGAURILW-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 76.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.43
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylguanidine?

The IUPAC name of 1-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylguanidine (CID 111125003) is 1-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylguanidine.

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

The canonical SMILES for 1-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylguanidine is CCN/C(=N\CCCn1nc2n(c1=O)CCCC2)NC(C)C.

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

The InChIKey is PLAFTIKGAURILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O/c1-4-16-14(18-12(2)3)17-9-7-11-21-15(22)20-10-6-5-8-13(20)19-21/h12H,4-11H2,1-3H3,(H2,16,17,18).

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

1-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylguanidine has a molecular weight of 308.43 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylguanidine is sourced from PubChem (CID 111125003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).