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

C17H22F4N6 — CID 111699761

IUPAC1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCCn1cnnc1CC
InChIInChI=1S/C17H22F4N6/c1-3-15-26-25-11-27(15)8-7-23-16(22-4-2)24-10-12-5-6-13(18)9-14(12)17(19,20)21/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H2,22,23,24)
InChIKeyQBEYSNNXESUBAX-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.75
Rot. Bonds7

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

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111699761) has the molecular formula C17H22F4N6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111699761
Molecular FormulaC17H22F4N6
Molecular Weight386.40 g/mol
Exact Mass386.18
IUPAC Name1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCCn1cnnc1CC
InChIInChI=1S/C17H22F4N6/c1-3-15-26-25-11-27(15)8-7-23-16(22-4-2)24-10-12-5-6-13(18)9-14(12)17(19,20)21/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H2,22,23,24)
InChIKeyQBEYSNNXESUBAX-UHFFFAOYSA-N
XLogP2.75
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.75
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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111700652
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-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111999856
2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111700508
2-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111699068
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111699381
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]guanidine
CID 111699729
1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111890110
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701598
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111511592
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698923
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698514

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine (CID 111699761) is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCCn1cnnc1CC.
What is the InChIKey of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is QBEYSNNXESUBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4N6/c1-3-15-26-25-11-27(15)8-7-23-16(22-4-2)24-10-12-5-6-13(18)9-14(12)17(19,20)21/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 386.40 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111699761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).