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

C20H21F3N6O — CID 111848461

IUPAC1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCc1nncn1-c1ccccc1
InChIInChI=1S/C20H21F3N6O/c1-2-24-19(25-12-15-8-6-7-11-17(15)30-20(21,22)23)26-13-18-28-27-14-29(18)16-9-4-3-5-10-16/h3-11,14H,2,12-13H2,1H3,(H2,24,25,26)
InChIKeyCYKJQUYKJMNMTQ-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.42
Rot. Bonds7

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

1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111848461) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111848461
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCc1nncn1-c1ccccc1
InChIInChI=1S/C20H21F3N6O/c1-2-24-19(25-12-15-8-6-7-11-17(15)30-20(21,22)23)26-13-18-28-27-14-29(18)16-9-4-3-5-10-16/h3-11,14H,2,12-13H2,1H3,(H2,24,25,26)
InChIKeyCYKJQUYKJMNMTQ-UHFFFAOYSA-N
XLogP3.42
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.42
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'}

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Related Compounds

2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111882054
2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847951
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111890253
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111175016
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111016223
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111131775
1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847405
1-ethyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847837
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847638
1-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616682
1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847833
1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848501

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111848461) is 1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1OC(F)(F)F)NCc1nncn1-c1ccccc1.
What is the InChIKey of 1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is CYKJQUYKJMNMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c1-2-24-19(25-12-15-8-6-7-11-17(15)30-20(21,22)23)26-13-18-28-27-14-29(18)16-9-4-3-5-10-16/h3-11,14H,2,12-13H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 418.42 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111848461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).