1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine

C20H20F4N6 — CID 111890253

IUPAC1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCc1nncn1-c1ccccc1
InChIInChI=1S/C20H20F4N6/c1-2-25-19(26-11-14-8-9-15(21)10-17(14)20(22,23)24)27-12-18-29-28-13-30(18)16-6-4-3-5-7-16/h3-10,13H,2,11-12H2,1H3,(H2,25,26,27)
InChIKeyPVALQODUZQHOIF-UHFFFAOYSA-N
MW420.41 g/mol
LogP3.68
Rot. Bonds6

About 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine

1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111890253) has the molecular formula C20H20F4N6 and a molecular weight of 420.41 g/mol. Its IUPAC name is 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111890253
Molecular FormulaC20H20F4N6
Molecular Weight420.41 g/mol
Exact Mass420.17
IUPAC Name1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCc1nncn1-c1ccccc1
InChIInChI=1S/C20H20F4N6/c1-2-25-19(26-11-14-8-9-15(21)10-17(14)20(22,23)24)27-12-18-29-28-13-30(18)16-6-4-3-5-7-16/h3-10,13H,2,11-12H2,1H3,(H2,25,26,27)
InChIKeyPVALQODUZQHOIF-UHFFFAOYSA-N
XLogP3.68
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 53.68
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-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848461
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111175016
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111699761
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111882054
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
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111131775
1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111694800
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111999856
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586045
1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 110946204
N-ethyl-2-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111889486
1-ethyl-3-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111135477

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111890253) is 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCc1nncn1-c1ccccc1.
What is the InChIKey of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is PVALQODUZQHOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N6/c1-2-25-19(26-11-14-8-9-15(21)10-17(14)20(22,23)24)27-12-18-29-28-13-30(18)16-6-4-3-5-7-16/h3-10,13H,2,11-12H2,1H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 420.41 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111890253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).