[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C17H22F3N5O3S — CID 154890504

IUPAC[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCNCc1cn(CC2CCN(C(=O)c3ccsc3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5OS.C2HF3O2/c1-16-8-14-10-20(18-17-14)9-12-2-5-19(6-3-12)15(21)13-4-7-22-11-13;3-2(4,5)1(6)7/h4,7,10-12,16H,2-3,5-6,8-9H2,1H3;(H,6,7)
InChIKeyUJIMDNQDUTXWJS-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.24
Rot. Bonds5

About [4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 154890504) has the molecular formula C17H22F3N5O3S and a molecular weight of 433.46 g/mol. Its IUPAC name is [4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID154890504
Molecular FormulaC17H22F3N5O3S
Molecular Weight433.46 g/mol
Exact Mass433.14
IUPAC Name[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCNCc1cn(CC2CCN(C(=O)c3ccsc3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5OS.C2HF3O2/c1-16-8-14-10-20(18-17-14)9-12-2-5-19(6-3-12)15(21)13-4-7-22-11-13;3-2(4,5)1(6)7/h4,7,10-12,16H,2-3,5-6,8-9H2,1H3;(H,6,7)
InChIKeyUJIMDNQDUTXWJS-UHFFFAOYSA-N
XLogP2.24
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 154890504) is [4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is CNCc1cn(CC2CCN(C(=O)c3ccsc3)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UJIMDNQDUTXWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS.C2HF3O2/c1-16-8-14-10-20(18-17-14)9-12-2-5-19(6-3-12)15(21)13-4-7-22-11-13;3-2(4,5)1(6)7/h4,7,10-12,16H,2-3,5-6,8-9H2,1H3;(H,6,7).
What are the key properties of [4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 433.46 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154890504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).