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

C20H24F3IN6 — CID 111764744

IUPAC1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCCc1nnc2ccccn12.I
InChIInChI=1S/C20H23F3N6.HI/c1-2-24-19(26-14-15-7-5-8-16(13-15)20(21,22)23)25-11-6-10-18-28-27-17-9-3-4-12-29(17)18;/h3-5,7-9,12-13H,2,6,10-11,14H2,1H3,(H2,24,25,26);1H
InChIKeyUMOSCGYGZCVMJD-UHFFFAOYSA-N
MW532.35 g/mol
LogP4.05
Rot. Bonds7

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

1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111764744) has the molecular formula C20H24F3IN6 and a molecular weight of 532.35 g/mol. Its IUPAC name is 1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111764744
Molecular FormulaC20H24F3IN6
Molecular Weight532.35 g/mol
Exact Mass532.11
IUPAC Name1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCCc1nnc2ccccn12.I
InChIInChI=1S/C20H23F3N6.HI/c1-2-24-19(26-14-15-7-5-8-16(13-15)20(21,22)23)25-11-6-10-18-28-27-17-9-3-4-12-29(17)18;/h3-5,7-9,12-13H,2,6,10-11,14H2,1H3,(H2,24,25,26);1H
InChIKeyUMOSCGYGZCVMJD-UHFFFAOYSA-N
XLogP4.05
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.35
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111761862
2-benzyl-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111758680
2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111764697
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-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111765149
1-ethyl-3-(3-pyrazol-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268369
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111013610
1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111152142
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711631
1-ethyl-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015813
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856627
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111201761

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111764744) is 1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCCc1nnc2ccccn12.I.
What is the InChIKey of 1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is UMOSCGYGZCVMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6.HI/c1-2-24-19(26-14-15-7-5-8-16(13-15)20(21,22)23)25-11-6-10-18-28-27-17-9-3-4-12-29(17)18;/h3-5,7-9,12-13H,2,6,10-11,14H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 532.35 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111764744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).