ethyl 2-(4-acetyl-5-methyltriazol-1-yl)-2-methylpropanoate

C11H17N3O3 — CID 82211947

IUPACethyl 2-(4-acetyl-5-methyltriazol-1-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1nnc(C(C)=O)c1C
InChIInChI=1S/C11H17N3O3/c1-6-17-10(16)11(4,5)14-7(2)9(8(3)15)12-13-14/h6H2,1-5H3
InChIKeyQJMANBJRSIUMNP-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.09
Rot. Bonds4

About ethyl 2-(4-acetyl-5-methyltriazol-1-yl)-2-methylpropanoate

ethyl 2-(4-acetyl-5-methyltriazol-1-yl)-2-methylpropanoate (PubChem CID 82211947) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 2-(4-acetyl-5-methyltriazol-1-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-acetyl-5-methyltriazol-1-yl)-2-methylpropanoate
PubChem CID82211947
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Nameethyl 2-(4-acetyl-5-methyltriazol-1-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1nnc(C(C)=O)c1C
InChIInChI=1S/C11H17N3O3/c1-6-17-10(16)11(4,5)14-7(2)9(8(3)15)12-13-14/h6H2,1-5H3
InChIKeyQJMANBJRSIUMNP-UHFFFAOYSA-N
XLogP1.09
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
CID 82202576
ethyl 2-(5-amino-4-ethylsulfonyltriazol-1-yl)-2-methylpropanoate
CID 82211950
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
2-propoxyethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
CID 82202589
1,5-ditert-butyltriazole-4-carboxylic acid
CID 103482127
ethyl 5-acetyl-3,6-dimethylpyridazine-4-carboxylate
CID 15307848
ethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate
CID 103106579
ethyl 1-tert-butyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103482182
1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethanone
CID 538912
diethyl 1-trimethylsilyltriazole-4,5-dicarboxylate
CID 71368721
diethyl 2,3-dimethyl-2,3-bis(trimethylsilyloxy)butanedioate
CID 139989242

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-acetyl-5-methyltriazol-1-yl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(4-acetyl-5-methyltriazol-1-yl)-2-methylpropanoate (CID 82211947) is ethyl 2-(4-acetyl-5-methyltriazol-1-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(4-acetyl-5-methyltriazol-1-yl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(4-acetyl-5-methyltriazol-1-yl)-2-methylpropanoate is CCOC(=O)C(C)(C)n1nnc(C(C)=O)c1C.
What is the InChIKey of ethyl 2-(4-acetyl-5-methyltriazol-1-yl)-2-methylpropanoate?
The InChIKey is QJMANBJRSIUMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-6-17-10(16)11(4,5)14-7(2)9(8(3)15)12-13-14/h6H2,1-5H3.
What are the key properties of ethyl 2-(4-acetyl-5-methyltriazol-1-yl)-2-methylpropanoate?
ethyl 2-(4-acetyl-5-methyltriazol-1-yl)-2-methylpropanoate has a molecular weight of 239.27 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-acetyl-5-methyltriazol-1-yl)-2-methylpropanoate is sourced from PubChem (CID 82211947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).