1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

C20H27F3N4O3S — CID 154885624

IUPAC1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCSc1cccc(CN2CCC(Cn3cc(C(C)O)nn3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4OS.C2HF3O2/c1-14(23)18-13-22(20-19-18)12-15-6-8-21(9-7-15)11-16-4-3-5-17(10-16)24-2;3-2(4,5)1(6)7/h3-5,10,13-15,23H,6-9,11-12H2,1-2H3;(H,6,7)
InChIKeyYOXUNVBGJJEQCZ-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.60
Rot. Bonds6

About 1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 154885624) has the molecular formula C20H27F3N4O3S and a molecular weight of 460.52 g/mol. Its IUPAC name is 1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID154885624
Molecular FormulaC20H27F3N4O3S
Molecular Weight460.52 g/mol
Exact Mass460.18
IUPAC Name1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCSc1cccc(CN2CCC(Cn3cc(C(C)O)nn3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4OS.C2HF3O2/c1-14(23)18-13-22(20-19-18)12-15-6-8-21(9-7-15)11-16-4-3-5-17(10-16)24-2;3-2(4,5)1(6)7/h3-5,10,13-15,23H,6-9,11-12H2,1-2H3;(H,6,7)
InChIKeyYOXUNVBGJJEQCZ-UHFFFAOYSA-N
XLogP3.60
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol
CID 45191246
1-[1-[[1-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154886114
[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol
CID 29024208
1-[1-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol
CID 45190479
(1S)-1-[1-(cyclopropylmethyl)triazol-4-yl]ethanol
CID 130567336
(1S)-1-[1-[[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol
CID 28739233
(1R)-1-[1-[[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol
CID 28739230
[1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887006
[3-(dimethylamino)phenyl]-[4-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
CID 45220142
2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154884873
[1-[[1-[(6-chloroquinolin-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887736
1-[1-[(3-chlorophenyl)methyl]triazol-4-yl]ethanol
CID 81444396

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (CID 154885624) is 1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is CSc1cccc(CN2CCC(Cn3cc(C(C)O)nn3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is YOXUNVBGJJEQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS.C2HF3O2/c1-14(23)18-13-22(20-19-18)12-15-6-8-21(9-7-15)11-16-4-3-5-17(10-16)24-2;3-2(4,5)1(6)7/h3-5,10,13-15,23H,6-9,11-12H2,1-2H3;(H,6,7).
What are the key properties of 1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 460.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).