1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C16H17BrFIN6 — CID 111014132

About 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111014132) has the molecular formula C16H17BrFIN6 and a molecular weight of 519.16 g/mol. Its IUPAC name is 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111014132
• Molecular Formula: C16H17BrFIN6
• Molecular Weight: 519.16 g/mol
• Exact Mass: 517.97
• IUPAC Name: 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(Br)c(F)c1)NCc1nnc2ccccn12.I
• InChI: InChI=1S/C16H16BrFN6.HI/c1-19-16(20-9-11-5-6-12(17)13(18)8-11)21-10-15-23-22-14-4-2-3-7-24(14)15;/h2-8H,9-10H2,1H3,(H2,19,20,21);1H
• InChIKey: BFOFTYYFJSLDQZ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 66.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.16
LogP ≤ 5	3.11
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111014132) is 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccc(Br)c(F)c1)NCc1nnc2ccccn12.I.

What is the InChIKey of 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is BFOFTYYFJSLDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN6.HI/c1-19-16(20-9-11-5-6-12(17)13(18)8-11)21-10-15-23-22-14-4-2-3-7-24(14)15;/h2-8H,9-10H2,1H3,(H2,19,20,21);1H.

What are the key properties of 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 519.16 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111014132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).