[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid

C17H22F3N5O3S2 — CID 154888571

IUPAC[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCSc1ccc(C(=O)N2CCC(n3cc(CN)nn3)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5OS2.C2HF3O2/c1-2-22-14-4-3-13(23-14)15(21)19-7-5-12(6-8-19)20-10-11(9-16)17-18-20;3-2(4,5)1(6)7/h3-4,10,12H,2,5-9,16H2,1H3;(H,6,7)
InChIKeyIJQPMQFTDGWRHY-UHFFFAOYSA-N
MW465.52 g/mol
LogP3.02
Rot. Bonds5

About [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid

[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 154888571) has the molecular formula C17H22F3N5O3S2 and a molecular weight of 465.52 g/mol. Its IUPAC name is [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID154888571
Molecular FormulaC17H22F3N5O3S2
Molecular Weight465.52 g/mol
Exact Mass465.11
IUPAC Name[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCSc1ccc(C(=O)N2CCC(n3cc(CN)nn3)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5OS2.C2HF3O2/c1-2-22-14-4-3-13(23-14)15(21)19-7-5-12(6-8-19)20-10-11(9-16)17-18-20;3-2(4,5)1(6)7/h3-4,10,12H,2,5-9,16H2,1H3;(H,6,7)
InChIKeyIJQPMQFTDGWRHY-UHFFFAOYSA-N
XLogP3.02
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 154888571) is [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is CCSc1ccc(C(=O)N2CCC(n3cc(CN)nn3)CC2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IJQPMQFTDGWRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS2.C2HF3O2/c1-2-22-14-4-3-13(23-14)15(21)19-7-5-12(6-8-19)20-10-11(9-16)17-18-20;3-2(4,5)1(6)7/h3-4,10,12H,2,5-9,16H2,1H3;(H,6,7).
What are the key properties of [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 465.52 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).