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

C20H27F3N6O — CID 111267685

IUPAC1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C20H27F3N6O/c1-2-24-18(26-14-15-7-5-8-16(13-15)20(21,22)23)25-10-6-12-29-19(30)28-11-4-3-9-17(28)27-29/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H2,24,25,26)
InChIKeyNTWZKOCEEJNDIF-UHFFFAOYSA-N
MW424.47 g/mol
LogP2.55
Rot. Bonds7

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

1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111267685) has the molecular formula C20H27F3N6O and a molecular weight of 424.47 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111267685
Molecular FormulaC20H27F3N6O
Molecular Weight424.47 g/mol
Exact Mass424.22
IUPAC Name1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C20H27F3N6O/c1-2-24-18(26-14-15-7-5-8-16(13-15)20(21,22)23)25-10-6-12-29-19(30)28-11-4-3-9-17(28)27-29/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H2,24,25,26)
InChIKeyNTWZKOCEEJNDIF-UHFFFAOYSA-N
XLogP2.55
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111201482
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111147967
4-[[[ethylamino-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874411
1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848086
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268481
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111879370
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111146906
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111279202
1-ethyl-3-(3-pyrazol-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268369
1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111152142
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 109420101
1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268551

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111267685) is 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCCn1nc2n(c1=O)CCCC2.
What is the InChIKey of 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is NTWZKOCEEJNDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N6O/c1-2-24-18(26-14-15-7-5-8-16(13-15)20(21,22)23)25-10-6-12-29-19(30)28-11-4-3-9-17(28)27-29/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 424.47 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111267685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).