methyl 2-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]acetate;2,2,2-trifluoroacetic acid

C14H18F3N5O5S — CID 173108892

IUPACmethyl 2-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Cn1nnnc1C=C1CNCCC1SC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N5O3S.C2HF3O2/c1-8(18)21-10-3-4-13-6-9(10)5-11-14-15-16-17(11)7-12(19)20-2;3-2(4,5)1(6)7/h5,10,13H,3-4,6-7H2,1-2H3;(H,6,7)
InChIKeyLEUJQUBGWBKBSY-UHFFFAOYSA-N
MW425.39 g/mol
LogP0.50
Rot. Bonds4

About methyl 2-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]acetate;2,2,2-trifluoroacetic acid

methyl 2-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 173108892) has the molecular formula C14H18F3N5O5S and a molecular weight of 425.39 g/mol. Its IUPAC name is methyl 2-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]acetate;2,2,2-trifluoroacetic acid
PubChem CID173108892
Molecular FormulaC14H18F3N5O5S
Molecular Weight425.39 g/mol
Exact Mass425.10
IUPAC Namemethyl 2-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Cn1nnnc1C=C1CNCCC1SC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N5O3S.C2HF3O2/c1-8(18)21-10-3-4-13-6-9(10)5-11-14-15-16-17(11)7-12(19)20-2;3-2(4,5)1(6)7/h5,10,13H,3-4,6-7H2,1-2H3;(H,6,7)
InChIKeyLEUJQUBGWBKBSY-UHFFFAOYSA-N
XLogP0.50
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]acetate;2,2,2-trifluoroacetic acid (CID 173108892) is methyl 2-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]acetate;2,2,2-trifluoroacetic acid is COC(=O)Cn1nnnc1C=C1CNCCC1SC(C)=O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is LEUJQUBGWBKBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S.C2HF3O2/c1-8(18)21-10-3-4-13-6-9(10)5-11-14-15-16-17(11)7-12(19)20-2;3-2(4,5)1(6)7/h5,10,13H,3-4,6-7H2,1-2H3;(H,6,7).
What are the key properties of methyl 2-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]acetate;2,2,2-trifluoroacetic acid?
methyl 2-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 425.39 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173108892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).