tert-butyl 2-[2-[4-(2-bromoethyl)triazol-1-yl]ethoxy]acetate

C12H20BrN3O3 — CID 166068597

IUPACtert-butyl 2-[2-[4-(2-bromoethyl)triazol-1-yl]ethoxy]acetate
SMILESCC(C)(C)OC(=O)COCCn1cc(CCBr)nn1
InChIInChI=1S/C12H20BrN3O3/c1-12(2,3)19-11(17)9-18-7-6-16-8-10(4-5-13)14-15-16/h8H,4-7,9H2,1-3H3
InChIKeyNEOJSFVVGQZTAI-UHFFFAOYSA-N
MW334.21 g/mol
LogP1.57
Rot. Bonds7

About tert-butyl 2-[2-[4-(2-bromoethyl)triazol-1-yl]ethoxy]acetate

tert-butyl 2-[2-[4-(2-bromoethyl)triazol-1-yl]ethoxy]acetate (PubChem CID 166068597) has the molecular formula C12H20BrN3O3 and a molecular weight of 334.21 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-(2-bromoethyl)triazol-1-yl]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-(2-bromoethyl)triazol-1-yl]ethoxy]acetate
PubChem CID166068597
Molecular FormulaC12H20BrN3O3
Molecular Weight334.21 g/mol
Exact Mass333.07
IUPAC Nametert-butyl 2-[2-[4-(2-bromoethyl)triazol-1-yl]ethoxy]acetate
SMILESCC(C)(C)OC(=O)COCCn1cc(CCBr)nn1
InChIInChI=1S/C12H20BrN3O3/c1-12(2,3)19-11(17)9-18-7-6-16-8-10(4-5-13)14-15-16/h8H,4-7,9H2,1-3H3
InChIKeyNEOJSFVVGQZTAI-UHFFFAOYSA-N
XLogP1.57
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole
CID 174340368
2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]ethanol
CID 112591367
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]propanoate
CID 58408691
tert-butyl 2-[2-[1-(2-ethoxyphenyl)triazol-4-yl]ethoxy]acetate
CID 167919080
4-(2-bromoethyl)-1-[2-(3,5-dimethylphenoxy)ethyl]triazole
CID 62394957
3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid
CID 107461014
5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid
CID 104538699
2-[2-[4-[3-[2-(3,3-dimethylbutoxy)ethoxy]-3-oxopropyl]triazol-1-yl]ethoxy]ethyl 2,2-dimethylpropanoate
CID 58192827
2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate
CID 129076722
tert-butyl 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]acetate
CID 126480423
2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]ethanamine
CID 116641681
5-[1-(2-ethoxyethyl)triazol-4-yl]pentanoic acid
CID 104538690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-(2-bromoethyl)triazol-1-yl]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[4-(2-bromoethyl)triazol-1-yl]ethoxy]acetate (CID 166068597) is tert-butyl 2-[2-[4-(2-bromoethyl)triazol-1-yl]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[4-(2-bromoethyl)triazol-1-yl]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[4-(2-bromoethyl)triazol-1-yl]ethoxy]acetate is CC(C)(C)OC(=O)COCCn1cc(CCBr)nn1.
What is the InChIKey of tert-butyl 2-[2-[4-(2-bromoethyl)triazol-1-yl]ethoxy]acetate?
The InChIKey is NEOJSFVVGQZTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O3/c1-12(2,3)19-11(17)9-18-7-6-16-8-10(4-5-13)14-15-16/h8H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[4-(2-bromoethyl)triazol-1-yl]ethoxy]acetate?
tert-butyl 2-[2-[4-(2-bromoethyl)triazol-1-yl]ethoxy]acetate has a molecular weight of 334.21 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[4-(2-bromoethyl)triazol-1-yl]ethoxy]acetate is sourced from PubChem (CID 166068597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).