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

C17H20FIN6O2S — CID 111578206

IUPAC1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)c1ccccc1F)NCc1nnc2ccccn12.I
InChIInChI=1S/C17H19FN6O2S.HI/c1-19-17(21-12-16-23-22-15-8-4-5-10-24(15)16)20-9-11-27(25,26)14-7-3-2-6-13(14)18;/h2-8,10H,9,11-12H2,1H3,(H2,19,20,21);1H
InChIKeyOWMBVRMWUBVAGR-UHFFFAOYSA-N
MW518.36 g/mol
LogP1.63
Rot. Bonds6

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

1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111578206) has the molecular formula C17H20FIN6O2S and a molecular weight of 518.36 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111578206
Molecular FormulaC17H20FIN6O2S
Molecular Weight518.36 g/mol
Exact Mass518.04
IUPAC Name1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)c1ccccc1F)NCc1nnc2ccccn12.I
InChIInChI=1S/C17H19FN6O2S.HI/c1-19-17(21-12-16-23-22-15-8-4-5-10-24(15)16)20-9-11-27(25,26)14-7-3-2-6-13(14)18;/h2-8,10H,9,11-12H2,1H3,(H2,19,20,21);1H
InChIKeyOWMBVRMWUBVAGR-UHFFFAOYSA-N
XLogP1.63
TPSA100.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-fluorophenyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015680
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111265058
1-(4,4-dimethylpentyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111638021
2,2-dimethyl-N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111015213
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-propylguanidine
CID 111578322
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016564
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide
CID 111578472
1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264
1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111834440
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013799
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015514
1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111764603

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111578206) is 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCS(=O)(=O)c1ccccc1F)NCc1nnc2ccccn12.I.
What is the InChIKey of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is OWMBVRMWUBVAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O2S.HI/c1-19-17(21-12-16-23-22-15-8-4-5-10-24(15)16)20-9-11-27(25,26)14-7-3-2-6-13(14)18;/h2-8,10H,9,11-12H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 518.36 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111578206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).