5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid

C19H27F3N6O2S — CID 154885154

IUPAC5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid
SMILESCSc1ncc(CN2CCC(n3cc(C(C)(C)C)nn3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6S.C2HF3O2/c1-17(2,3)15-12-23(21-20-15)14-5-7-22(8-6-14)11-13-9-18-16(24-4)19-10-13;3-2(4,5)1(6)7/h9-10,12,14H,5-8,11H2,1-4H3;(H,6,7)
InChIKeyZQUGIGBXPHFHMZ-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.56
Rot. Bonds4

About 5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid

5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 154885154) has the molecular formula C19H27F3N6O2S and a molecular weight of 460.53 g/mol. Its IUPAC name is 5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid
PubChem CID154885154
Molecular FormulaC19H27F3N6O2S
Molecular Weight460.53 g/mol
Exact Mass460.19
IUPAC Name5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid
SMILESCSc1ncc(CN2CCC(n3cc(C(C)(C)C)nn3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6S.C2HF3O2/c1-17(2,3)15-12-23(21-20-15)14-5-7-22(8-6-14)11-13-9-18-16(24-4)19-10-13;3-2(4,5)1(6)7/h9-10,12,14H,5-8,11H2,1-4H3;(H,6,7)
InChIKeyZQUGIGBXPHFHMZ-UHFFFAOYSA-N
XLogP3.56
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5-[[4-(4-Cyclohexyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid
CID 154884429
[1-[1-[(2-Ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154885233
5-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 154888260
2-[1-[[1-(2-Methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154889264
(3R)-1-[[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 154890007
2,2-Dimethyl-4-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]butanoic acid
CID 176739622
5-{[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]methyl}-2-(methylthio)pyrimidine
CID 28730321

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid (CID 154885154) is 5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid is CSc1ncc(CN2CCC(n3cc(C(C)(C)C)nn3)CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is ZQUGIGBXPHFHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6S.C2HF3O2/c1-17(2,3)15-12-23(21-20-15)14-5-7-22(8-6-14)11-13-9-18-16(24-4)19-10-13;3-2(4,5)1(6)7/h9-10,12,14H,5-8,11H2,1-4H3;(H,6,7).
What are the key properties of 5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid?
5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 460.53 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).