2-methoxyethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate

C11H19N3O4 — CID 103112082

IUPAC2-methoxyethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate
SMILESCOCCOC(=O)c1nnn(CC(C)CO)c1C
InChIInChI=1S/C11H19N3O4/c1-8(7-15)6-14-9(2)10(12-13-14)11(16)18-5-4-17-3/h8,15H,4-7H2,1-3H3
InChIKeyJMGIPALXTPDRGZ-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.02
Rot. Bonds7

About 2-methoxyethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate

2-methoxyethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate (PubChem CID 103112082) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-methoxyethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate
PubChem CID103112082
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name2-methoxyethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate
SMILESCOCCOC(=O)c1nnn(CC(C)CO)c1C
InChIInChI=1S/C11H19N3O4/c1-8(7-15)6-14-9(2)10(12-13-14)11(16)18-5-4-17-3/h8,15H,4-7H2,1-3H3
InChIKeyJMGIPALXTPDRGZ-UHFFFAOYSA-N
XLogP0.02
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.02
H-Bond Donors ≤ 51
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 2-methoxyethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of 2-methoxyethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate (CID 103112082) is 2-methoxyethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for 2-methoxyethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for 2-methoxyethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate is COCCOC(=O)c1nnn(CC(C)CO)c1C.
What is the InChIKey of 2-methoxyethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate?
The InChIKey is JMGIPALXTPDRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-8(7-15)6-14-9(2)10(12-13-14)11(16)18-5-4-17-3/h8,15H,4-7H2,1-3H3.
What are the key properties of 2-methoxyethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate?
2-methoxyethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 0.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103112082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).