1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide

C19H28FIN6O — CID 111853461

About 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide

1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111853461) has the molecular formula C19H28FIN6O and a molecular weight of 502.38 g/mol. Its IUPAC name is 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111853461
• Molecular Formula: C19H28FIN6O
• Molecular Weight: 502.38 g/mol
• Exact Mass: 502.14
• IUPAC Name: 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCc1ccc(F)c(C)c1.I
• InChI: InChI=1S/C19H27FN6O.HI/c1-14-12-15(7-8-16(14)20)13-23-18(21-2)22-9-5-11-26-19(27)25-10-4-3-6-17(25)24-26;/h7-8,12H,3-6,9-11,13H2,1-2H3,(H2,21,22,23);1H
• InChIKey: HQYMRINICSLLID-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 76.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.38
LogP ≤ 5	2.20
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (CID 111853461) is 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCc1ccc(F)c(C)c1.I.

What is the InChIKey of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?

The InChIKey is HQYMRINICSLLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN6O.HI/c1-14-12-15(7-8-16(14)20)13-23-18(21-2)22-9-5-11-26-19(27)25-10-4-3-6-17(25)24-26;/h7-8,12H,3-6,9-11,13H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?

1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 502.38 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111853461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).