methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate

C10H15N3O4 — CID 122241136

IUPACmethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C10H15N3O4/c1-10(2,3)17-8(14)6-13-5-7(11-12-13)9(15)16-4/h5H,6H2,1-4H3
InChIKeyZHWGGMDRMWXHTM-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.41
Rot. Bonds3

About methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate

methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate (PubChem CID 122241136) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
PubChem CID122241136
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Namemethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C10H15N3O4/c1-10(2,3)17-8(14)6-13-5-7(11-12-13)9(15)16-4/h5H,6H2,1-4H3
InChIKeyZHWGGMDRMWXHTM-UHFFFAOYSA-N
XLogP0.41
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate (CID 122241136) is methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate is COC(=O)c1cn(CC(=O)OC(C)(C)C)nn1.
What is the InChIKey of methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is ZHWGGMDRMWXHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-10(2,3)17-8(14)6-13-5-7(11-12-13)9(15)16-4/h5H,6H2,1-4H3.
What are the key properties of methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate?
methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 241.25 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 122241136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).