1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C19H22F3IN6 — CID 111299742

About 1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111299742) has the molecular formula C19H22F3IN6 and a molecular weight of 518.33 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111299742
• Molecular Formula: C19H22F3IN6
• Molecular Weight: 518.33 g/mol
• Exact Mass: 518.09
• IUPAC Name: 1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1nnc2ccccn12)N(C)Cc1ccc(C(F)(F)F)cc1.I
• InChI: InChI=1S/C19H21F3N6.HI/c1-23-18(24-11-10-17-26-25-16-5-3-4-12-28(16)17)27(2)13-14-6-8-15(9-7-14)19(20,21)22;/h3-9,12H,10-11,13H2,1-2H3,(H,23,24);1H
• InChIKey: DGNFYUFRIXLYCZ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 57.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.33
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
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 1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111299742) is 1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCCc1nnc2ccccn12)N(C)Cc1ccc(C(F)(F)F)cc1.I.

What is the InChIKey of 1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is DGNFYUFRIXLYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6.HI/c1-23-18(24-11-10-17-26-25-16-5-3-4-12-28(16)17)27(2)13-14-6-8-15(9-7-14)19(20,21)22;/h3-9,12H,10-11,13H2,1-2H3,(H,23,24);1H.

What are the key properties of 1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 518.33 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111299742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).