1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine

C17H20F4N6 — CID 111020637

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCc1nnc2n1CCC2
InChIInChI=1S/C17H20F4N6/c1-2-22-16(24-10-15-26-25-14-4-3-7-27(14)15)23-9-11-5-6-12(18)8-13(11)17(19,20)21/h5-6,8H,2-4,7,9-10H2,1H3,(H2,22,23,24)
InChIKeyZEWJUDONNDVTIM-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.64
Rot. Bonds5

About 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111020637) has the molecular formula C17H20F4N6 and a molecular weight of 384.38 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111020637
Molecular FormulaC17H20F4N6
Molecular Weight384.38 g/mol
Exact Mass384.17
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCc1nnc2n1CCC2
InChIInChI=1S/C17H20F4N6/c1-2-22-16(24-10-15-26-25-14-4-3-7-27(14)15)23-9-11-5-6-12(18)8-13(11)17(19,20)21/h5-6,8H,2-4,7,9-10H2,1H3,(H2,22,23,24)
InChIKeyZEWJUDONNDVTIM-UHFFFAOYSA-N
XLogP2.64
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.64
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

2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111937891
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111890253
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111636311
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111636310
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111020292
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111889734
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111020249
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111020557
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-(furan-3-ylmethyl)guanidine;hydroiodide
CID 119117063
1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 110946204
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111999856
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111845469

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine (CID 111020637) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCc1nnc2n1CCC2.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is ZEWJUDONNDVTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4N6/c1-2-22-16(24-10-15-26-25-14-4-3-7-27(14)15)23-9-11-5-6-12(18)8-13(11)17(19,20)21/h5-6,8H,2-4,7,9-10H2,1H3,(H2,22,23,24).
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 384.38 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111020637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).