ethyl 2-(4-aminotriazol-2-yl)-2-methylpropanoate

C8H14N4O2 — CID 165480559

IUPACethyl 2-(4-aminotriazol-2-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1ncc(N)n1
InChIInChI=1S/C8H14N4O2/c1-4-14-7(13)8(2,3)12-10-5-6(9)11-12/h5H,4H2,1-3H3,(H2,9,11)
InChIKeyWBOPQPMYUQQGIG-UHFFFAOYSA-N
MW198.23 g/mol
LogP0.16
Rot. Bonds3

About ethyl 2-(4-aminotriazol-2-yl)-2-methylpropanoate

ethyl 2-(4-aminotriazol-2-yl)-2-methylpropanoate (PubChem CID 165480559) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is ethyl 2-(4-aminotriazol-2-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-aminotriazol-2-yl)-2-methylpropanoate
PubChem CID165480559
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Nameethyl 2-(4-aminotriazol-2-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1ncc(N)n1
InChIInChI=1S/C8H14N4O2/c1-4-14-7(13)8(2,3)12-10-5-6(9)11-12/h5H,4H2,1-3H3,(H2,9,11)
InChIKeyWBOPQPMYUQQGIG-UHFFFAOYSA-N
XLogP0.16
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 2-methyl-2-(4-methyl-1,2,4-triazol-3-yl)propanoate
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ethyl 2,2-difluoro-2-(4-phenyltriazol-2-yl)acetate
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ethane;ethyl 2-bromo-2-methylpropanoate
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diethyl 2,2-ditert-butylpropanedioate
CID 141391919
ethyl 2-methyl-2-(6-methyl-3-pyridinyl)propanoate
CID 63158204
ethyl 2-methyl-2-pyrazin-2-ylpropanoate
CID 63967744
ethyl 2-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoate
CID 119345899
ethyl 2-(3-methoxypentan-3-yl)triazole-4-carboxylate
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ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate;hydrochloride
CID 155858690

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-aminotriazol-2-yl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(4-aminotriazol-2-yl)-2-methylpropanoate (CID 165480559) is ethyl 2-(4-aminotriazol-2-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(4-aminotriazol-2-yl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(4-aminotriazol-2-yl)-2-methylpropanoate is CCOC(=O)C(C)(C)n1ncc(N)n1.
What is the InChIKey of ethyl 2-(4-aminotriazol-2-yl)-2-methylpropanoate?
The InChIKey is WBOPQPMYUQQGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-4-14-7(13)8(2,3)12-10-5-6(9)11-12/h5H,4H2,1-3H3,(H2,9,11).
What are the key properties of ethyl 2-(4-aminotriazol-2-yl)-2-methylpropanoate?
ethyl 2-(4-aminotriazol-2-yl)-2-methylpropanoate has a molecular weight of 198.23 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-aminotriazol-2-yl)-2-methylpropanoate is sourced from PubChem (CID 165480559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).