1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

C20H21F3N6O2 — CID 111848005

IUPAC1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1nc(-c2ccc(OC)cc2)n[nH]1)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C20H21F3N6O2/c1-24-19(25-11-14-5-3-4-6-16(14)31-20(21,22)23)26-12-17-27-18(29-28-17)13-7-9-15(30-2)10-8-13/h3-10H,11-12H2,1-2H3,(H2,24,25,26)(H,27,28,29)
InChIKeyFQPXBXWASZBYGF-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.24
Rot. Bonds7

About 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111848005) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111848005
Molecular FormulaC20H21F3N6O2
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC Name1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1nc(-c2ccc(OC)cc2)n[nH]1)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C20H21F3N6O2/c1-24-19(25-11-14-5-3-4-6-16(14)31-20(21,22)23)26-12-17-27-18(29-28-17)13-7-9-15(30-2)10-8-13/h3-10H,11-12H2,1-2H3,(H2,24,25,26)(H,27,28,29)
InChIKeyFQPXBXWASZBYGF-UHFFFAOYSA-N
XLogP3.24
TPSA96.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.24
H-Bond Donors ≤ 53
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-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360522
1-[(2,5-difluorophenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111902372
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948224
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686211
1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111606016
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006368
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259932
1-(2-ethoxyethyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111895465
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856685
1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110976423
1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 110945728
1-[3-(4-methoxyphenyl)butyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111640780

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111848005) is 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is C/N=C(\NCc1nc(-c2ccc(OC)cc2)n[nH]1)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is FQPXBXWASZBYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2/c1-24-19(25-11-14-5-3-4-6-16(14)31-20(21,22)23)26-12-17-27-18(29-28-17)13-7-9-15(30-2)10-8-13/h3-10H,11-12H2,1-2H3,(H2,24,25,26)(H,27,28,29).
What are the key properties of 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 434.42 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111848005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).