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

C17H23F3N6O3S — CID 154889264

IUPAC2-[1-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCSc1nccc(N2CCCC(Cn3cc(CCO)nn3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N6OS.C2HF3O2/c1-23-15-16-6-4-14(17-15)20-7-2-3-12(9-20)10-21-11-13(5-8-22)18-19-21;3-2(4,5)1(6)7/h4,6,11-12,22H,2-3,5,7-10H2,1H3;(H,6,7)
InChIKeyYGPRVTGSJIAFQW-UHFFFAOYSA-N
MW448.47 g/mol
LogP1.87
Rot. Bonds6

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

2-[1-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 154889264) has the molecular formula C17H23F3N6O3S and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-[1-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID154889264
Molecular FormulaC17H23F3N6O3S
Molecular Weight448.47 g/mol
Exact Mass448.15
IUPAC Name2-[1-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCSc1nccc(N2CCCC(Cn3cc(CCO)nn3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N6OS.C2HF3O2/c1-23-15-16-6-4-14(17-15)20-7-2-3-12(9-20)10-21-11-13(5-8-22)18-19-21;3-2(4,5)1(6)7/h4,6,11-12,22H,2-3,5,7-10H2,1H3;(H,6,7)
InChIKeyYGPRVTGSJIAFQW-UHFFFAOYSA-N
XLogP1.87
TPSA117.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[1-[[(3R)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol
CID 30876693
2-[1-[[(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol
CID 30876694
2-[1-({1-[4-(dimethylamino)-5-fluoro-2-pyrimidinyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]ethanol trifluoroacetate (salt)
CID 45177165
5-[[4-(4-Tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid
CID 154885154
2-[1-[[1-[2-(Dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154888359
2-[1-[1-[4-(Methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154890957
2-[1-[1-[6-(4-Methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154891316
1-[[1-[1-(2-Methylsulfanylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 154891473
2-[1-[[1-[4-(Dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 171686928
2-[1-({1-[2-(methylthio)-4-pyrimidinyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]ethanol
CID 45224539
2-[1-[[(3R)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol
CID 31075604
2-[1-[[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol
CID 31075607

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (CID 154889264) is 2-[1-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is CSc1nccc(N2CCCC(Cn3cc(CCO)nn3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is YGPRVTGSJIAFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6OS.C2HF3O2/c1-23-15-16-6-4-14(17-15)20-7-2-3-12(9-20)10-21-11-13(5-8-22)18-19-21;3-2(4,5)1(6)7/h4,6,11-12,22H,2-3,5,7-10H2,1H3;(H,6,7).
What are the key properties of 2-[1-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
2-[1-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 448.47 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154889264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).