methyl 5-amino-1-[2-(2-butoxyethoxy)-2-oxoethyl]triazole-4-carboxylate

C12H20N4O5 — CID 82202984

IUPACmethyl 5-amino-1-[2-(2-butoxyethoxy)-2-oxoethyl]triazole-4-carboxylate
SMILESCCCCOCCOC(=O)Cn1nnc(C(=O)OC)c1N
InChIInChI=1S/C12H20N4O5/c1-3-4-5-20-6-7-21-9(17)8-16-11(13)10(14-15-16)12(18)19-2/h3-8,13H2,1-2H3
InChIKeyXATJUXHEMCJVHX-UHFFFAOYSA-N
MW300.31 g/mol
LogP0.01
Rot. Bonds9

About methyl 5-amino-1-[2-(2-butoxyethoxy)-2-oxoethyl]triazole-4-carboxylate

methyl 5-amino-1-[2-(2-butoxyethoxy)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 82202984) has the molecular formula C12H20N4O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 5-amino-1-[2-(2-butoxyethoxy)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[2-(2-butoxyethoxy)-2-oxoethyl]triazole-4-carboxylate
PubChem CID82202984
Molecular FormulaC12H20N4O5
Molecular Weight300.31 g/mol
Exact Mass300.14
IUPAC Namemethyl 5-amino-1-[2-(2-butoxyethoxy)-2-oxoethyl]triazole-4-carboxylate
SMILESCCCCOCCOC(=O)Cn1nnc(C(=O)OC)c1N
InChIInChI=1S/C12H20N4O5/c1-3-4-5-20-6-7-21-9(17)8-16-11(13)10(14-15-16)12(18)19-2/h3-8,13H2,1-2H3
InChIKeyXATJUXHEMCJVHX-UHFFFAOYSA-N
XLogP0.01
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 methyl 5-amino-1-[2-(2-butoxyethoxy)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[2-(2-butoxyethoxy)-2-oxoethyl]triazole-4-carboxylate (CID 82202984) is methyl 5-amino-1-[2-(2-butoxyethoxy)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[2-(2-butoxyethoxy)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[2-(2-butoxyethoxy)-2-oxoethyl]triazole-4-carboxylate is CCCCOCCOC(=O)Cn1nnc(C(=O)OC)c1N.
What is the InChIKey of methyl 5-amino-1-[2-(2-butoxyethoxy)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is XATJUXHEMCJVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O5/c1-3-4-5-20-6-7-21-9(17)8-16-11(13)10(14-15-16)12(18)19-2/h3-8,13H2,1-2H3.
What are the key properties of methyl 5-amino-1-[2-(2-butoxyethoxy)-2-oxoethyl]triazole-4-carboxylate?
methyl 5-amino-1-[2-(2-butoxyethoxy)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 0.01, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[2-(2-butoxyethoxy)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 82202984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).