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

C21H23F3N6 — CID 111267305

IUPAC1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N6/c1-2-26-20(28-12-17-6-4-8-19(10-17)21(22,23)24)27-11-16-5-3-7-18(9-16)13-30-15-25-14-29-30/h3-10,14-15H,2,11-13H2,1H3,(H2,26,27,28)
InChIKeySLJMTUUHGNWKDY-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.60
Rot. Bonds7

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

1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111267305) has the molecular formula C21H23F3N6 and a molecular weight of 416.45 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111267305
Molecular FormulaC21H23F3N6
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Name1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N6/c1-2-26-20(28-12-17-6-4-8-19(10-17)21(22,23)24)27-11-16-5-3-7-18(9-16)13-30-15-25-14-29-30/h3-10,14-15H,2,11-13H2,1H3,(H2,26,27,28)
InChIKeySLJMTUUHGNWKDY-UHFFFAOYSA-N
XLogP3.60
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.60
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-2-[(3-methylphenyl)methyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111901399
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111901398
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111183250
1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
CID 23274336
1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110973409
1-ethyl-3-(5-methylhexyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111579581
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420723
1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111591396
1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268424
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111320201
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111929935
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111313612

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111267305) is 1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is SLJMTUUHGNWKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6/c1-2-26-20(28-12-17-6-4-8-19(10-17)21(22,23)24)27-11-16-5-3-7-18(9-16)13-30-15-25-14-29-30/h3-10,14-15H,2,11-13H2,1H3,(H2,26,27,28).
What are the key properties of 1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 416.45 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111267305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).