[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide

C8H12BF3N3O3- — CID 53488016

IUPAC[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide
SMILESCCOC(=O)Cn1cc(COC[B-](F)(F)F)nn1
InChIInChI=1S/C8H12BF3N3O3/c1-2-18-8(16)4-15-3-7(13-14-15)5-17-6-9(10,11)12/h3H,2,4-6H2,1H3/q-1
InChIKeyZTJAPXAQWXGHNZ-UHFFFAOYSA-N
MW266.01 g/mol
LogP0.74
Rot. Bonds7

About [1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide

[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide (PubChem CID 53488016) has the molecular formula C8H12BF3N3O3- and a molecular weight of 266.01 g/mol. Its IUPAC name is [1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide.

Molecular Properties

Compound Name[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide
PubChem CID53488016
Molecular FormulaC8H12BF3N3O3-
Molecular Weight266.01 g/mol
Exact Mass266.09
IUPAC Name[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide
SMILESCCOC(=O)Cn1cc(COC[B-](F)(F)F)nn1
InChIInChI=1S/C8H12BF3N3O3/c1-2-18-8(16)4-15-3-7(13-14-15)5-17-6-9(10,11)12/h3H,2,4-6H2,1H3/q-1
InChIKeyZTJAPXAQWXGHNZ-UHFFFAOYSA-N
XLogP0.74
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.01
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate
CID 166241840
ethyl 2-(4-octyltriazol-1-yl)acetate
CID 71590881
2-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methylsulfanyl]benzoic acid
CID 155540310
ethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate
CID 70847799
ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate
CID 71503779
1-[4-[[3-[[1-(2-oxopropyl)triazol-4-yl]methoxy]-2,2-bis[[1-(2-oxopropyl)triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]propan-2-one
CID 164930169
ethyl 2-[4-(4-methyl-1,3-thiazol-5-yl)triazol-1-yl]acetate
CID 167871828
heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate
CID 113313984
ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate
CID 135563871
ethyl 2-(tetrazol-1-yl)acetate
CID 14415264
methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
CID 163656493
ethyl 2-[4-[[(4-acetamidophenyl)sulfonylamino]methyl]triazol-1-yl]acetate
CID 102512129

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide?
The IUPAC name of [1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide (CID 53488016) is [1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide.
What is the SMILES notation for [1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide?
The canonical SMILES for [1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide is CCOC(=O)Cn1cc(COC[B-](F)(F)F)nn1.
What is the InChIKey of [1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide?
The InChIKey is ZTJAPXAQWXGHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BF3N3O3/c1-2-18-8(16)4-15-3-7(13-14-15)5-17-6-9(10,11)12/h3H,2,4-6H2,1H3/q-1.
What are the key properties of [1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide?
[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide has a molecular weight of 266.01 g/mol, XLogP of 0.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide is sourced from PubChem (CID 53488016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).