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

C19H26BrFN6 — CID 111604439

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

1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111604439) has the molecular formula C19H26BrFN6 and a molecular weight of 437.36 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
• PubChem CID: 111604439
• Molecular Formula: C19H26BrFN6
• Molecular Weight: 437.36 g/mol
• Exact Mass: 436.14
• IUPAC Name: 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
• SMILES: CCN/C(=N\Cc1nnc2n1CCCC2)NCCCc1ccc(Br)cc1F
• InChI: InChI=1S/C19H26BrFN6/c1-2-22-19(23-10-5-6-14-8-9-15(20)12-16(14)21)24-13-18-26-25-17-7-3-4-11-27(17)18/h8-9,12H,2-7,10-11,13H2,1H3,(H2,22,23,24)
• InChIKey: VZSWJWLSGXLMNM-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.36
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?

The IUPAC name of 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111604439) is 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

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

The canonical SMILES for 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2n1CCCC2)NCCCc1ccc(Br)cc1F.

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

The InChIKey is VZSWJWLSGXLMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrFN6/c1-2-22-19(23-10-5-6-14-8-9-15(20)12-16(14)21)24-13-18-26-25-17-7-3-4-11-27(17)18/h8-9,12H,2-7,10-11,13H2,1H3,(H2,22,23,24).

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

1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 437.36 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111604439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).