1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C18H22ClIN6 — CID 111015674

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C18H21ClN6.HI/c1-2-20-18(21-10-9-14-6-5-7-15(19)12-14)22-13-17-24-23-16-8-3-4-11-25(16)17;/h3-8,11-12H,2,9-10,13H2,1H3,(H2,20,21,22);1H
InChIKeyVGRONFHPCLPFBD-UHFFFAOYSA-N
MW484.77 g/mol
LogP3.30
Rot. Bonds6

About 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111015674) has the molecular formula C18H22ClIN6 and a molecular weight of 484.77 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111015674
Molecular FormulaC18H22ClIN6
Molecular Weight484.77 g/mol
Exact Mass484.06
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C18H21ClN6.HI/c1-2-20-18(21-10-9-14-6-5-7-15(19)12-14)22-13-17-24-23-16-8-3-4-11-25(16)17;/h3-8,11-12H,2,9-10,13H2,1H3,(H2,20,21,22);1H
InChIKeyVGRONFHPCLPFBD-UHFFFAOYSA-N
XLogP3.30
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.77
LogP ≤ 53.30
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-ethyl-3-[2-(3-methylphenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015609
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111766831
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111761862
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015771
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014225
1-ethyl-3-(2-pyridin-3-ylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016367
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014608
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760194
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111780182
1-ethyl-3-nonyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015917
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464403
1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015976

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111015674) is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCCc1cccc(Cl)c1.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is VGRONFHPCLPFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6.HI/c1-2-20-18(21-10-9-14-6-5-7-15(19)12-14)22-13-17-24-23-16-8-3-4-11-25(16)17;/h3-8,11-12H,2,9-10,13H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 484.77 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111015674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).