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

C19H19F3N6O — CID 111847951

IUPAC2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1OC(F)(F)F)NCc1nncn1-c1ccccc1
InChIInChI=1S/C19H19F3N6O/c1-23-18(24-11-14-7-5-6-10-16(14)29-19(20,21)22)25-12-17-27-26-13-28(17)15-8-3-2-4-9-15/h2-10,13H,11-12H2,1H3,(H2,23,24,25)
InChIKeyKJLQQONQHDWBMS-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.03
Rot. Bonds6

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

2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111847951) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is 2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111847951
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1OC(F)(F)F)NCc1nncn1-c1ccccc1
InChIInChI=1S/C19H19F3N6O/c1-23-18(24-11-14-7-5-6-10-16(14)29-19(20,21)22)25-12-17-27-26-13-28(17)15-8-3-2-4-9-15/h2-10,13H,11-12H2,1H3,(H2,23,24,25)
InChIKeyKJLQQONQHDWBMS-UHFFFAOYSA-N
XLogP3.03
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.03
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-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847638
1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848461
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111175671
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111175670
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111682194
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111937802
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111686230
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111002055
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111202381
2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111136322
2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982026
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848224

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111847951) is 2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is C/N=C(/NCc1ccccc1OC(F)(F)F)NCc1nncn1-c1ccccc1.
What is the InChIKey of 2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is KJLQQONQHDWBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O/c1-23-18(24-11-14-7-5-6-10-16(14)29-19(20,21)22)25-12-17-27-26-13-28(17)15-8-3-2-4-9-15/h2-10,13H,11-12H2,1H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 404.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111847951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).