1-[2-(furan-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C21H23F3N6O — CID 110055708

IUPAC1-[2-(furan-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESFC(F)(F)c1cccc(C/N=C(\NCCc2ccco2)NC2CCc3ncnn3C2)c1
InChIInChI=1S/C21H23F3N6O/c22-21(23,24)16-4-1-3-15(11-16)12-26-20(25-9-8-18-5-2-10-31-18)29-17-6-7-19-27-14-28-30(19)13-17/h1-5,10-11,14,17H,6-9,12-13H2,(H2,25,26,29)
InChIKeyHCEKOKGBNCKPFE-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.18
Rot. Bonds6

About 1-[2-(furan-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

1-[2-(furan-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 110055708) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID110055708
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESFC(F)(F)c1cccc(C/N=C(\NCCc2ccco2)NC2CCc3ncnn3C2)c1
InChIInChI=1S/C21H23F3N6O/c22-21(23,24)16-4-1-3-15(11-16)12-26-20(25-9-8-18-5-2-10-31-18)29-17-6-7-19-27-14-28-30(19)13-17/h1-5,10-11,14,17H,6-9,12-13H2,(H2,25,26,29)
InChIKeyHCEKOKGBNCKPFE-UHFFFAOYSA-N
XLogP3.18
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.18
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

2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 110055734
1-[2-(furan-2-yl)ethyl]-3-(6-oxaspiro[4.5]decan-9-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110060401
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 110055715
1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268517
1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110050739
N-[3-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]acetamide
CID 111862414
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111492144
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 110055590
1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111862403
1-[2-(furan-2-yl)ethyl]-3-(2-hydroxy-2-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111981629
2-benzyl-1-cyclohexyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 110954212
2-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111862361

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 110055708) is 1-[2-(furan-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is FC(F)(F)c1cccc(C/N=C(\NCCc2ccco2)NC2CCc3ncnn3C2)c1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is HCEKOKGBNCKPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O/c22-21(23,24)16-4-1-3-15(11-16)12-26-20(25-9-8-18-5-2-10-31-18)29-17-6-7-19-27-14-28-30(19)13-17/h1-5,10-11,14,17H,6-9,12-13H2,(H2,25,26,29).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-[2-(furan-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 432.45 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110055708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).