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

C17H20FIN6 — CID 111265058

IUPAC1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1nnc2ccccn12)NCc1ccccc1F.I
InChIInChI=1S/C17H19FN6.HI/c1-19-17(21-12-13-6-2-3-7-14(13)18)20-10-9-16-23-22-15-8-4-5-11-24(15)16;/h2-8,11H,9-10,12H2,1H3,(H2,19,20,21);1H
InChIKeyBLTDUKPGJGHJSI-UHFFFAOYSA-N
MW454.29 g/mol
LogP2.39
Rot. Bonds5

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

1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111265058) has the molecular formula C17H20FIN6 and a molecular weight of 454.29 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111265058
Molecular FormulaC17H20FIN6
Molecular Weight454.29 g/mol
Exact Mass454.08
IUPAC Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1nnc2ccccn12)NCc1ccccc1F.I
InChIInChI=1S/C17H19FN6.HI/c1-19-17(21-12-13-6-2-3-7-14(13)18)20-10-9-16-23-22-15-8-4-5-11-24(15)16;/h2-8,11H,9-10,12H2,1H3,(H2,19,20,21);1H
InChIKeyBLTDUKPGJGHJSI-UHFFFAOYSA-N
XLogP2.39
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 52.39
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'}

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Related Compounds

1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111764603
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015680
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111174889
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111229247
2-methyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474651
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111361973
1-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014940
2-methyl-1-(2-phenylsulfanylethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111373688
2-methyl-1-propan-2-yl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111125756
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013485
2-methyl-1-(2-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760776

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (CID 111265058) is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1nnc2ccccn12)NCc1ccccc1F.I.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is BLTDUKPGJGHJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6.HI/c1-19-17(21-12-13-6-2-3-7-14(13)18)20-10-9-16-23-22-15-8-4-5-11-24(15)16;/h2-8,11H,9-10,12H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 454.29 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111265058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).