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

C18H25N3O4 — CID 167919080

IUPACtert-butyl 2-[2-[1-(2-ethoxyphenyl)triazol-4-yl]ethoxy]acetate
SMILESCCOc1ccccc1-n1cc(CCOCC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C18H25N3O4/c1-5-24-16-9-7-6-8-15(16)21-12-14(19-20-21)10-11-23-13-17(22)25-18(2,3)4/h6-9,12H,5,10-11,13H2,1-4H3
InChIKeyKWEJAHJRIDGJOS-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.57
Rot. Bonds8

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

tert-butyl 2-[2-[1-(2-ethoxyphenyl)triazol-4-yl]ethoxy]acetate (PubChem CID 167919080) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is tert-butyl 2-[2-[1-(2-ethoxyphenyl)triazol-4-yl]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[1-(2-ethoxyphenyl)triazol-4-yl]ethoxy]acetate
PubChem CID167919080
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nametert-butyl 2-[2-[1-(2-ethoxyphenyl)triazol-4-yl]ethoxy]acetate
SMILESCCOc1ccccc1-n1cc(CCOCC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C18H25N3O4/c1-5-24-16-9-7-6-8-15(16)21-12-14(19-20-21)10-11-23-13-17(22)25-18(2,3)4/h6-9,12H,5,10-11,13H2,1-4H3
InChIKeyKWEJAHJRIDGJOS-UHFFFAOYSA-N
XLogP2.57
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[1-(2-ethoxyphenyl)triazol-4-yl]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[1-(2-ethoxyphenyl)triazol-4-yl]ethoxy]acetate (CID 167919080) is tert-butyl 2-[2-[1-(2-ethoxyphenyl)triazol-4-yl]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[1-(2-ethoxyphenyl)triazol-4-yl]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[1-(2-ethoxyphenyl)triazol-4-yl]ethoxy]acetate is CCOc1ccccc1-n1cc(CCOCC(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl 2-[2-[1-(2-ethoxyphenyl)triazol-4-yl]ethoxy]acetate?
The InChIKey is KWEJAHJRIDGJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-5-24-16-9-7-6-8-15(16)21-12-14(19-20-21)10-11-23-13-17(22)25-18(2,3)4/h6-9,12H,5,10-11,13H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[1-(2-ethoxyphenyl)triazol-4-yl]ethoxy]acetate?
tert-butyl 2-[2-[1-(2-ethoxyphenyl)triazol-4-yl]ethoxy]acetate has a molecular weight of 347.42 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[1-(2-ethoxyphenyl)triazol-4-yl]ethoxy]acetate is sourced from PubChem (CID 167919080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).