1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

C18H19F3N6O — CID 111016223

IUPAC1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCc1nnc2ccccn12
InChIInChI=1S/C18H19F3N6O/c1-2-22-17(24-12-16-26-25-15-9-5-6-10-27(15)16)23-11-13-7-3-4-8-14(13)28-18(19,20)21/h3-10H,2,11-12H2,1H3,(H2,22,23,24)
InChIKeyIXLGUYPQWLUVFB-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.88
Rot. Bonds6

About 1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111016223) has the molecular formula C18H19F3N6O and a molecular weight of 392.39 g/mol. Its IUPAC name is 1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111016223
Molecular FormulaC18H19F3N6O
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCc1nnc2ccccn12
InChIInChI=1S/C18H19F3N6O/c1-2-22-17(24-12-16-26-25-15-9-5-6-10-27(15)16)23-11-13-7-3-4-8-14(13)28-18(19,20)21/h3-10H,2,11-12H2,1H3,(H2,22,23,24)
InChIKeyIXLGUYPQWLUVFB-UHFFFAOYSA-N
XLogP2.88
TPSA75.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]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

2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013855
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015864
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013499
1-ethyl-2-[(4-fluorophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014953
1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848461
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016227
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111013392
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111013610
2-benzyl-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110954265
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111016251
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014915
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111708846

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111016223) is 1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1OC(F)(F)F)NCc1nnc2ccccn12.
What is the InChIKey of 1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is IXLGUYPQWLUVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O/c1-2-22-17(24-12-16-26-25-15-9-5-6-10-27(15)16)23-11-13-7-3-4-8-14(13)28-18(19,20)21/h3-10H,2,11-12H2,1H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 392.39 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111016223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).