ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate

C12H15N3O3 — CID 3719273

IUPACethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate
SMILESCCOC(=O)C(OCC)n1nnc2ccccc21
InChIInChI=1S/C12H15N3O3/c1-3-17-11(12(16)18-4-2)15-10-8-6-5-7-9(10)13-14-15/h5-8,11H,3-4H2,1-2H3
InChIKeyOLKCYMLMZAZLQZ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.53
Rot. Bonds5

About ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate

ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate (PubChem CID 3719273) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate.

Molecular Properties

Compound Nameethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate
PubChem CID3719273
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Nameethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate
SMILESCCOC(=O)C(OCC)n1nnc2ccccc21
InChIInChI=1S/C12H15N3O3/c1-3-17-11(12(16)18-4-2)15-10-8-6-5-7-9(10)13-14-15/h5-8,11H,3-4H2,1-2H3
InChIKeyOLKCYMLMZAZLQZ-UHFFFAOYSA-N
XLogP1.53
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R)-2-benzamido-2-(benzotriazol-1-yl)acetate
CID 40525614
ethyl 4-(benzotriazol-1-yl)-4-ethoxy-2-piperidin-1-ylbutanoate
CID 10970442
diethyl 2-(benzotriazol-1-ylmethyl)propanedioate
CID 10039908
1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole
CID 40527015
ethyl 2-(benzotriazol-1-yl)-2-(pyridin-2-ylamino)acetate
CID 10979388
1-(1-ethoxyoctyl)benzotriazole
CID 169096001
1-[ethoxy-(4-methylphenyl)methyl]benzotriazole
CID 3845399
ethyl 2-(benzotriazol-1-yl)-2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]acetate
CID 3460643
3-(benzotriazol-1-yl)hexan-2-one
CID 154962693
1-(benzotriazol-1-yl)propyl benzoate
CID 3780036
1-(2,3-dibromo-1-ethoxypropyl)benzotriazole
CID 3794280
ethyl N-(benzotriazol-1-yl)carbamate
CID 71192391

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate?
The IUPAC name of ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate (CID 3719273) is ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate.
What is the SMILES notation for ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate?
The canonical SMILES for ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate is CCOC(=O)C(OCC)n1nnc2ccccc21.
What is the InChIKey of ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate?
The InChIKey is OLKCYMLMZAZLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-3-17-11(12(16)18-4-2)15-10-8-6-5-7-9(10)13-14-15/h5-8,11H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate?
ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate has a molecular weight of 249.27 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate is sourced from PubChem (CID 3719273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).