[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid

C18H24F3N5O3S2 — CID 154891567

IUPAC[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCSc1ccc(C(=O)N2CCCC(Cn3cc(CN)nn3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5OS2.C2HF3O2/c1-2-23-15-6-5-14(24-15)16(22)20-7-3-4-12(9-20)10-21-11-13(8-17)18-19-21;3-2(4,5)1(6)7/h5-6,11-12H,2-4,7-10,17H2,1H3;(H,6,7)
InChIKeyYIJFBUOYJAMWQZ-UHFFFAOYSA-N
MW479.55 g/mol
LogP3.10
Rot. Bonds6

About [3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid

[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 154891567) has the molecular formula C18H24F3N5O3S2 and a molecular weight of 479.55 g/mol. Its IUPAC name is [3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID154891567
Molecular FormulaC18H24F3N5O3S2
Molecular Weight479.55 g/mol
Exact Mass479.13
IUPAC Name[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCSc1ccc(C(=O)N2CCCC(Cn3cc(CN)nn3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5OS2.C2HF3O2/c1-2-23-15-6-5-14(24-15)16(22)20-7-3-4-12(9-20)10-21-11-13(8-17)18-19-21;3-2(4,5)1(6)7/h5-6,11-12H,2-4,7-10,17H2,1H3;(H,6,7)
InChIKeyYIJFBUOYJAMWQZ-UHFFFAOYSA-N
XLogP3.10
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 154891567) is [3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is CCSc1ccc(C(=O)N2CCCC(Cn3cc(CN)nn3)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is YIJFBUOYJAMWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS2.C2HF3O2/c1-2-23-15-6-5-14(24-15)16(22)20-7-3-4-12(9-20)10-21-11-13(8-17)18-19-21;3-2(4,5)1(6)7/h5-6,11-12H,2-4,7-10,17H2,1H3;(H,6,7).
What are the key properties of [3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 479.55 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(5-ethylsulfanylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154891567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).