1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one;2,2,2-trifluoroacetic acid

C18H24F3N5O3S — CID 154886439

IUPAC1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one;2,2,2-trifluoroacetic acid
SMILESNCc1cn(C2CCN(C(=O)CCCc3cccs3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5OS.C2HF3O2/c17-11-13-12-21(19-18-13)14-6-8-20(9-7-14)16(22)5-1-3-15-4-2-10-23-15;3-2(4,5)1(6)7/h2,4,10,12,14H,1,3,5-9,11,17H2;(H,6,7)
InChIKeyVIYVUMXOZQXZTB-UHFFFAOYSA-N
MW447.48 g/mol
LogP2.62
Rot. Bonds6

About 1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one;2,2,2-trifluoroacetic acid

1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 154886439) has the molecular formula C18H24F3N5O3S and a molecular weight of 447.48 g/mol. Its IUPAC name is 1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one;2,2,2-trifluoroacetic acid
PubChem CID154886439
Molecular FormulaC18H24F3N5O3S
Molecular Weight447.48 g/mol
Exact Mass447.16
IUPAC Name1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one;2,2,2-trifluoroacetic acid
SMILESNCc1cn(C2CCN(C(=O)CCCc3cccs3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5OS.C2HF3O2/c17-11-13-12-21(19-18-13)14-6-8-20(9-7-14)16(22)5-1-3-15-4-2-10-23-15;3-2(4,5)1(6)7/h2,4,10,12,14H,1,3,5-9,11,17H2;(H,6,7)
InChIKeyVIYVUMXOZQXZTB-UHFFFAOYSA-N
XLogP2.62
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one;2,2,2-trifluoroacetic acid (CID 154886439) is 1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one;2,2,2-trifluoroacetic acid is NCc1cn(C2CCN(C(=O)CCCc3cccs3)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is VIYVUMXOZQXZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS.C2HF3O2/c17-11-13-12-21(19-18-13)14-6-8-20(9-7-14)16(22)5-1-3-15-4-2-10-23-15;3-2(4,5)1(6)7/h2,4,10,12,14H,1,3,5-9,11,17H2;(H,6,7).
What are the key properties of 1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one;2,2,2-trifluoroacetic acid?
1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 447.48 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154886439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).