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

C18H21F2IN6 — CID 111760108

IUPAC1-[2-(2,4-difluorophenyl)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1nnc2ccccn12)NCC(C)c1ccc(F)cc1F.I
InChIInChI=1S/C18H20F2N6.HI/c1-12(14-7-6-13(19)9-15(14)20)10-22-18(21-2)23-11-17-25-24-16-5-3-4-8-26(16)17;/h3-9,12H,10-11H2,1-2H3,(H2,21,22,23);1H
InChIKeyYYAVKULLNGPZJF-UHFFFAOYSA-N
MW486.31 g/mol
LogP3.09
Rot. Bonds5

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

1-[2-(2,4-difluorophenyl)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111760108) has the molecular formula C18H21F2IN6 and a molecular weight of 486.31 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111760108
Molecular FormulaC18H21F2IN6
Molecular Weight486.31 g/mol
Exact Mass486.08
IUPAC Name1-[2-(2,4-difluorophenyl)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1nnc2ccccn12)NCC(C)c1ccc(F)cc1F.I
InChIInChI=1S/C18H20F2N6.HI/c1-12(14-7-6-13(19)9-15(14)20)10-22-18(21-2)23-11-17-25-24-16-5-3-4-8-26(16)17;/h3-9,12H,10-11H2,1-2H3,(H2,21,22,23);1H
InChIKeyYYAVKULLNGPZJF-UHFFFAOYSA-N
XLogP3.09
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.31
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[2-(2,4-difluorophenyl)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016411
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014132
1-(2,2-diphenylethyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015668
1-[2-(diethylamino)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013677
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111791481
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015680
1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264
1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016029
1-[2-(4-methoxyphenoxy)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111787828
1-[2-(2,4-difluorophenyl)propyl]-2,3-dimethylguanidine
CID 86777925
2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014098
2-methyl-1-(naphthalen-2-ylmethyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013378

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,4-difluorophenyl)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111760108) is 1-[2-(2,4-difluorophenyl)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1nnc2ccccn12)NCC(C)c1ccc(F)cc1F.I.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is YYAVKULLNGPZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6.HI/c1-12(14-7-6-13(19)9-15(14)20)10-22-18(21-2)23-11-17-25-24-16-5-3-4-8-26(16)17;/h3-9,12H,10-11H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2,4-difluorophenyl)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-[2-(2,4-difluorophenyl)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 486.31 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111760108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).