[1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-trimethylazanium;2,2,2-trifluoroacetate

C11H17F3N4O4 — CID 156693135

IUPAC[1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-trimethylazanium;2,2,2-trifluoroacetate
SMILESCOC(=O)Cn1cc(C[N+](C)(C)C)nn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H17N4O2.C2HF3O2/c1-13(2,3)7-8-5-12(11-10-8)6-9(14)15-4;3-2(4,5)1(6)7/h5H,6-7H2,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyBSXDJVYUXUVRQJ-UHFFFAOYSA-M
MW326.28 g/mol
LogP-1.04
Rot. Bonds4

About [1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-trimethylazanium;2,2,2-trifluoroacetate

[1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-trimethylazanium;2,2,2-trifluoroacetate (PubChem CID 156693135) has the molecular formula C11H17F3N4O4 and a molecular weight of 326.28 g/mol. Its IUPAC name is [1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-trimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-trimethylazanium;2,2,2-trifluoroacetate
PubChem CID156693135
Molecular FormulaC11H17F3N4O4
Molecular Weight326.28 g/mol
Exact Mass326.12
IUPAC Name[1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-trimethylazanium;2,2,2-trifluoroacetate
SMILESCOC(=O)Cn1cc(C[N+](C)(C)C)nn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H17N4O2.C2HF3O2/c1-13(2,3)7-8-5-12(11-10-8)6-9(14)15-4;3-2(4,5)1(6)7/h5H,6-7H2,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyBSXDJVYUXUVRQJ-UHFFFAOYSA-M
XLogP-1.04
TPSA97.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-trimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-trimethylazanium;2,2,2-trifluoroacetate (CID 156693135) is [1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-trimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-trimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-trimethylazanium;2,2,2-trifluoroacetate is COC(=O)Cn1cc(C[N+](C)(C)C)nn1.O=C([O-])C(F)(F)F.
What is the InChIKey of [1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-trimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is BSXDJVYUXUVRQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N4O2.C2HF3O2/c1-13(2,3)7-8-5-12(11-10-8)6-9(14)15-4;3-2(4,5)1(6)7/h5H,6-7H2,1-4H3;(H,6,7)/q+1;/p-1.
What are the key properties of [1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-trimethylazanium;2,2,2-trifluoroacetate?
[1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-trimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 326.28 g/mol, XLogP of -1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-trimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 156693135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).