1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine

C18H18F4N6 — CID 119132102

IUPAC1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine
SMILESC/N=C(/NCc1nnc2ccc(C(F)(F)F)cn12)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C18H18F4N6/c1-23-17(27(2)10-12-3-6-14(19)7-4-12)24-9-16-26-25-15-8-5-13(11-28(15)16)18(20,21)22/h3-8,11H,9-10H2,1-2H3,(H,23,24)
InChIKeyICBAONAPUNNFJF-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.09
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine

1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine (PubChem CID 119132102) has the molecular formula C18H18F4N6 and a molecular weight of 394.38 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine
PubChem CID119132102
Molecular FormulaC18H18F4N6
Molecular Weight394.38 g/mol
Exact Mass394.15
IUPAC Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine
SMILESC/N=C(/NCc1nnc2ccc(C(F)(F)F)cn12)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C18H18F4N6/c1-23-17(27(2)10-12-3-6-14(19)7-4-12)24-9-16-26-25-15-8-5-13(11-28(15)16)18(20,21)22/h3-8,11H,9-10H2,1-2H3,(H,23,24)
InChIKeyICBAONAPUNNFJF-UHFFFAOYSA-N
XLogP3.09
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
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

1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide
CID 119131469
1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299742
2-(4-fluorophenoxy)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide
CID 18102370
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111306883
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111307644
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide
CID 119149550
2-methyl-1-(thiophen-2-ylmethyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine
CID 119131214
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111307106
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111307712
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307587
3-(4-tert-butylphenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide
CID 18126369

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine (CID 119132102) is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine is C/N=C(/NCc1nnc2ccc(C(F)(F)F)cn12)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine?
The InChIKey is ICBAONAPUNNFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N6/c1-23-17(27(2)10-12-3-6-14(19)7-4-12)24-9-16-26-25-15-8-5-13(11-28(15)16)18(20,21)22/h3-8,11H,9-10H2,1-2H3,(H,23,24).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine?
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine has a molecular weight of 394.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine is sourced from PubChem (CID 119132102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).