1-[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid

C18H25F3N6O3 — CID 154888209

IUPAC1-[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid
SMILESCc1nccnc1N1CCC(Cn2cc(CC(C)O)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6O.C2HF3O2/c1-12(23)9-15-11-22(20-19-15)10-14-3-7-21(8-4-14)16-13(2)17-5-6-18-16;3-2(4,5)1(6)7/h5-6,11-12,14,23H,3-4,7-10H2,1-2H3;(H,6,7)
InChIKeyHHBWCWPASAXLOV-UHFFFAOYSA-N
MW430.43 g/mol
LogP1.85
Rot. Bonds5

About 1-[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid

1-[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 154888209) has the molecular formula C18H25F3N6O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID154888209
Molecular FormulaC18H25F3N6O3
Molecular Weight430.43 g/mol
Exact Mass430.19
IUPAC Name1-[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid
SMILESCc1nccnc1N1CCC(Cn2cc(CC(C)O)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6O.C2HF3O2/c1-12(23)9-15-11-22(20-19-15)10-14-3-7-21(8-4-14)16-13(2)17-5-6-18-16;3-2(4,5)1(6)7/h5-6,11-12,14,23H,3-4,7-10H2,1-2H3;(H,6,7)
InChIKeyHHBWCWPASAXLOV-UHFFFAOYSA-N
XLogP1.85
TPSA117.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid (CID 154888209) is 1-[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid is Cc1nccnc1N1CCC(Cn2cc(CC(C)O)nn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is HHBWCWPASAXLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O.C2HF3O2/c1-12(23)9-15-11-22(20-19-15)10-14-3-7-21(8-4-14)16-13(2)17-5-6-18-16;3-2(4,5)1(6)7/h5-6,11-12,14,23H,3-4,7-10H2,1-2H3;(H,6,7).
What are the key properties of 1-[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid?
1-[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 430.43 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]propan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).