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

C21H25F3N6 — CID 111015813

IUPAC1-ethyl-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC(C)(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H25F3N6/c1-4-25-19(26-13-18-29-28-17-10-5-6-11-30(17)18)27-14-20(2,3)15-8-7-9-16(12-15)21(22,23)24/h5-12H,4,13-14H2,1-3H3,(H2,25,26,27)
InChIKeyJQUJMQOIQSEEKU-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.78
Rot. Bonds6

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

1-ethyl-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111015813) has the molecular formula C21H25F3N6 and a molecular weight of 418.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111015813
Molecular FormulaC21H25F3N6
Molecular Weight418.47 g/mol
Exact Mass418.21
IUPAC Name1-ethyl-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC(C)(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H25F3N6/c1-4-25-19(26-13-18-29-28-17-10-5-6-11-30(17)18)27-14-20(2,3)15-8-7-9-16(12-15)21(22,23)24/h5-12H,4,13-14H2,1-3H3,(H2,25,26,27)
InChIKeyJQUJMQOIQSEEKU-UHFFFAOYSA-N
XLogP3.78
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.78
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'}

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Related Compounds

1-ethyl-3-(2-methyl-2-phenylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014498
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711631
1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015879
1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111499924
1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111764744
N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111014250
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111013610
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-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111013778
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-3-nonyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015917
1-[2-(3-chlorophenyl)-2-methylpropyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014203

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111015813) is 1-ethyl-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2ccccn12)NCC(C)(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-ethyl-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is JQUJMQOIQSEEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6/c1-4-25-19(26-13-18-29-28-17-10-5-6-11-30(17)18)27-14-20(2,3)15-8-7-9-16(12-15)21(22,23)24/h5-12H,4,13-14H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
1-ethyl-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 418.47 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111015813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).