ethyl 5-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid

C19H27F3N4O5S — CID 23138653

IUPACethyl 5-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CCCCn1nncc1/C=C1\CNCCC1SC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3S.C2HF3O2/c1-3-24-17(23)6-4-5-9-21-15(12-19-20-21)10-14-11-18-8-7-16(14)25-13(2)22;3-2(4,5)1(6)7/h10,12,16,18H,3-9,11H2,1-2H3;(H,6,7)/b14-10+;
InChIKeyQUAHSYNYAIEYMY-KMZJGFRYSA-N
MW480.51 g/mol
LogP2.67
Rot. Bonds8

About ethyl 5-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid

ethyl 5-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid (PubChem CID 23138653) has the molecular formula C19H27F3N4O5S and a molecular weight of 480.51 g/mol. Its IUPAC name is ethyl 5-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 5-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid
PubChem CID23138653
Molecular FormulaC19H27F3N4O5S
Molecular Weight480.51 g/mol
Exact Mass480.17
IUPAC Nameethyl 5-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CCCCn1nncc1/C=C1\CNCCC1SC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3S.C2HF3O2/c1-3-24-17(23)6-4-5-9-21-15(12-19-20-21)10-14-11-18-8-7-16(14)25-13(2)22;3-2(4,5)1(6)7/h10,12,16,18H,3-9,11H2,1-2H3;(H,6,7)/b14-10+;
InChIKeyQUAHSYNYAIEYMY-KMZJGFRYSA-N
XLogP2.67
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 5-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid (CID 23138653) is ethyl 5-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 5-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 5-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid is CCOC(=O)CCCCn1nncc1/C=C1\CNCCC1SC(C)=O.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 5-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid?
The InChIKey is QUAHSYNYAIEYMY-KMZJGFRYSA-N. The full InChI is InChI=1S/C17H26N4O3S.C2HF3O2/c1-3-24-17(23)6-4-5-9-21-15(12-19-20-21)10-14-11-18-8-7-16(14)25-13(2)22;3-2(4,5)1(6)7/h10,12,16,18H,3-9,11H2,1-2H3;(H,6,7)/b14-10+;.
What are the key properties of ethyl 5-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid?
ethyl 5-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid has a molecular weight of 480.51 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23138653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).