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

C19H27FN6O — CID 109476183

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

1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 109476183) has the molecular formula C19H27FN6O and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
• PubChem CID: 109476183
• Molecular Formula: C19H27FN6O
• Molecular Weight: 374.46 g/mol
• Exact Mass: 374.22
• IUPAC Name: 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
• SMILES: CCC(CN/C(=N\C)NCc1nnc2n1CCCC2)Oc1cccc(F)c1
• InChI: InChI=1S/C19H27FN6O/c1-3-15(27-16-8-6-7-14(20)11-16)12-22-19(21-2)23-13-18-25-24-17-9-4-5-10-26(17)18/h6-8,11,15H,3-5,9-10,12-13H2,1-2H3,(H2,21,22,23)
• InChIKey: MPNZUAVYNLOOQA-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.46
LogP ≤ 5	2.28
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-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?

The IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 109476183) is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

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

The canonical SMILES for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCC(CN/C(=N\C)NCc1nnc2n1CCCC2)Oc1cccc(F)c1.

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

The InChIKey is MPNZUAVYNLOOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN6O/c1-3-15(27-16-8-6-7-14(20)11-16)12-22-19(21-2)23-13-18-25-24-17-9-4-5-10-26(17)18/h6-8,11,15H,3-5,9-10,12-13H2,1-2H3,(H2,21,22,23).

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

1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 374.46 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 109476183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).