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

C21H25F3N6 — CID 111765149

IUPAC1-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CCCc1nnc2ccccn12)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H25F3N6/c1-2-25-20(27-14-12-16-8-10-17(11-9-16)21(22,23)24)26-13-5-7-19-29-28-18-6-3-4-15-30(18)19/h3-4,6,8-11,15H,2,5,7,12-14H2,1H3,(H2,25,26,27)
InChIKeySMMXCGWFHRZKPY-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.48
Rot. Bonds8

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

1-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111765149) has the molecular formula C21H25F3N6 and a molecular weight of 418.47 g/mol. Its IUPAC name is 1-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111765149
Molecular FormulaC21H25F3N6
Molecular Weight418.47 g/mol
Exact Mass418.21
IUPAC Name1-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CCCc1nnc2ccccn12)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H25F3N6/c1-2-25-20(27-14-12-16-8-10-17(11-9-16)21(22,23)24)26-13-5-7-19-29-28-18-6-3-4-15-30(18)19/h3-4,6,8-11,15H,2,5,7,12-14H2,1H3,(H2,25,26,27)
InChIKeySMMXCGWFHRZKPY-UHFFFAOYSA-N
XLogP3.48
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.48
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'}

Analyze 1-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine 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-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111766831
1-ethyl-3-hexyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111761481
1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111759236
1-ethyl-2-hexyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111160612
1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111764744
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111013610
1-ethyl-2-(4-methylpentyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111942395
1,3-diethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 110914504
1-ethyl-2-(3-methoxypropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 110975960
1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111904388
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111764182
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111769247

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111765149) is 1-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is CCN/C(=N\CCCc1nnc2ccccn12)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is SMMXCGWFHRZKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6/c1-2-25-20(27-14-12-16-8-10-17(11-9-16)21(22,23)24)26-13-5-7-19-29-28-18-6-3-4-15-30(18)19/h3-4,6,8-11,15H,2,5,7,12-14H2,1H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
1-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 418.47 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111765149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).