2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane

C28H38F3N4OSi+ — CID 140774771

IUPAC2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane
SMILESCCC1CCC(c2ccc(-c3ccc(-c4nc(C(F)(F)F)[n+](COCC[Si](C)(C)C)[nH]4)cc3)cn2)CC1
InChIInChI=1S/C28H37F3N4OSi/c1-5-20-6-8-22(9-7-20)25-15-14-24(18-32-25)21-10-12-23(13-11-21)26-33-27(28(29,30)31)35(34-26)19-36-16-17-37(2,3)4/h10-15,18,20,22H,5-9,16-17,19H2,1-4H3/p+1
InChIKeyXPMDVFQHUUSAPK-UHFFFAOYSA-O
MW531.72 g/mol
LogP7.44
Rot. Bonds9

About 2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane

2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane (PubChem CID 140774771) has the molecular formula C28H38F3N4OSi+ and a molecular weight of 531.72 g/mol. Its IUPAC name is 2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane
PubChem CID140774771
Molecular FormulaC28H38F3N4OSi+
Molecular Weight531.72 g/mol
Exact Mass531.28
IUPAC Name2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane
SMILESCCC1CCC(c2ccc(-c3ccc(-c4nc(C(F)(F)F)[n+](COCC[Si](C)(C)C)[nH]4)cc3)cn2)CC1
InChIInChI=1S/C28H37F3N4OSi/c1-5-20-6-8-22(9-7-20)25-15-14-24(18-32-25)21-10-12-23(13-11-21)26-33-27(28(29,30)31)35(34-26)19-36-16-17-37(2,3)4/h10-15,18,20,22H,5-9,16-17,19H2,1-4H3/p+1
InChIKeyXPMDVFQHUUSAPK-UHFFFAOYSA-O
XLogP7.44
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.72
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-(2-Fluoro-biphenyl-4-yl)-1H-[1,2,4]triazol-3-yl]-4-trifluoromethyl-pyridine
CID 15957226
3-[5-(4-isopropylphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine
CID 15957236
2-[5-(2-Fluoro-biphenyl-4-yl)-1H-[1,2,4]triazol-3-yl]-3-methyl-pyridine
CID 15957253
2-[5-(2-Fluoro-biphenyl-4-yl)-1H-[1,2,4]triazol-3-yl]-5-trifluoromethyl-pyridine
CID 15957314
2-[5-(2-Fluoro-biphenyl-4-yl)-1H-[1,2,4]triazol-3-yl]-3-trifluoromethyl-pyridine
CID 15957337
2-[5-(4-isopropylphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine
CID 15957346
2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]pyridine
CID 44517289
2-[3-[4-(Trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-yl]pyridine
CID 21032475
2-[4-[[3-(3-ethyl-4,4-difluoroheptyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 54366161
2-[5-(2-Fluoro-biphenyl-4-yl)-1H-[1,2,4]triazol-3-yl]-pyridine
CID 57500827
2-phenyl-5-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyridine
CID 67359551
4-[1-(1H-1,2,4-triazol-5-yl)-3-[5-(trifluoromethyl)pyridin-2-yl]propan-2-yl]benzonitrile
CID 69811318

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane (CID 140774771) is 2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane is CCC1CCC(c2ccc(-c3ccc(-c4nc(C(F)(F)F)[n+](COCC[Si](C)(C)C)[nH]4)cc3)cn2)CC1.
What is the InChIKey of 2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is XPMDVFQHUUSAPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H37F3N4OSi/c1-5-20-6-8-22(9-7-20)25-15-14-24(18-32-25)21-10-12-23(13-11-21)26-33-27(28(29,30)31)35(34-26)19-36-16-17-37(2,3)4/h10-15,18,20,22H,5-9,16-17,19H2,1-4H3/p+1.
What are the key properties of 2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane?
2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 531.72 g/mol, XLogP of 7.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 140774771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).