1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

C18H25F3N6O — CID 111857693

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCc1nnc(C)n1C
InChIInChI=1S/C18H25F3N6O/c1-4-22-17(24-10-16-26-25-13(2)27(16)3)23-9-14-5-7-15(8-6-14)11-28-12-18(19,20)21/h5-8H,4,9-12H2,1-3H3,(H2,22,23,24)
InChIKeyUIJHBKLXNBCCFV-UHFFFAOYSA-N
MW398.43 g/mol
LogP2.46
Rot. Bonds8

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (PubChem CID 111857693) has the molecular formula C18H25F3N6O and a molecular weight of 398.43 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
PubChem CID111857693
Molecular FormulaC18H25F3N6O
Molecular Weight398.43 g/mol
Exact Mass398.20
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCc1nnc(C)n1C
InChIInChI=1S/C18H25F3N6O/c1-4-22-17(24-10-16-26-25-13(2)27(16)3)23-9-14-5-7-15(8-6-14)11-28-12-18(19,20)21/h5-8H,4,9-12H2,1-3H3,(H2,22,23,24)
InChIKeyUIJHBKLXNBCCFV-UHFFFAOYSA-N
XLogP2.46
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.46
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

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421289
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111016251
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268271
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111845296
1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857533
1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111858088
1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857925
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111278239
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111856628
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278238
1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111856938
1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111872440

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (CID 111857693) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCc1nnc(C)n1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is UIJHBKLXNBCCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N6O/c1-4-22-17(24-10-16-26-25-13(2)27(16)3)23-9-14-5-7-15(8-6-14)11-28-12-18(19,20)21/h5-8H,4,9-12H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 398.43 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111857693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).