ethyl 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetate

C13H23N3O3 — CID 118343997

IUPACethyl 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nc(C(C)(C)C)nn1CCOC
InChIInChI=1S/C13H23N3O3/c1-6-19-11(17)9-10-14-12(13(2,3)4)15-16(10)7-8-18-5/h6-9H2,1-5H3
InChIKeyISWZURSGGYZCQZ-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.33
Rot. Bonds6

About ethyl 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetate

ethyl 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetate (PubChem CID 118343997) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethyl 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetate
PubChem CID118343997
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Nameethyl 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nc(C(C)(C)C)nn1CCOC
InChIInChI=1S/C13H23N3O3/c1-6-19-11(17)9-10-14-12(13(2,3)4)15-16(10)7-8-18-5/h6-9H2,1-5H3
InChIKeyISWZURSGGYZCQZ-UHFFFAOYSA-N
XLogP1.33
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetate (CID 118343997) is ethyl 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nc(C(C)(C)C)nn1CCOC.
What is the InChIKey of ethyl 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetate?
The InChIKey is ISWZURSGGYZCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-6-19-11(17)9-10-14-12(13(2,3)4)15-16(10)7-8-18-5/h6-9H2,1-5H3.
What are the key properties of ethyl 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetate?
ethyl 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetate has a molecular weight of 269.34 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 118343997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).