3-[1-(2-amino-2-oxoethyl)-5-methyltriazol-4-yl]propanoic acid

C8H12N4O3 — CID 82202154

IUPAC3-[1-(2-amino-2-oxoethyl)-5-methyltriazol-4-yl]propanoic acid
SMILESCc1c(CCC(=O)O)nnn1CC(N)=O
InChIInChI=1S/C8H12N4O3/c1-5-6(2-3-8(14)15)10-11-12(5)4-7(9)13/h2-4H2,1H3,(H2,9,13)(H,14,15)
InChIKeyILWZPSONGDSKNN-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.91
Rot. Bonds5

About 3-[1-(2-amino-2-oxoethyl)-5-methyltriazol-4-yl]propanoic acid

3-[1-(2-amino-2-oxoethyl)-5-methyltriazol-4-yl]propanoic acid (PubChem CID 82202154) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 3-[1-(2-amino-2-oxoethyl)-5-methyltriazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-amino-2-oxoethyl)-5-methyltriazol-4-yl]propanoic acid
PubChem CID82202154
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name3-[1-(2-amino-2-oxoethyl)-5-methyltriazol-4-yl]propanoic acid
SMILESCc1c(CCC(=O)O)nnn1CC(N)=O
InChIInChI=1S/C8H12N4O3/c1-5-6(2-3-8(14)15)10-11-12(5)4-7(9)13/h2-4H2,1H3,(H2,9,13)(H,14,15)
InChIKeyILWZPSONGDSKNN-UHFFFAOYSA-N
XLogP-0.91
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-amino-2-oxoethyl)-5-methyltriazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2-amino-2-oxoethyl)-5-methyltriazol-4-yl]propanoic acid (CID 82202154) is 3-[1-(2-amino-2-oxoethyl)-5-methyltriazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-amino-2-oxoethyl)-5-methyltriazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-amino-2-oxoethyl)-5-methyltriazol-4-yl]propanoic acid is Cc1c(CCC(=O)O)nnn1CC(N)=O.
What is the InChIKey of 3-[1-(2-amino-2-oxoethyl)-5-methyltriazol-4-yl]propanoic acid?
The InChIKey is ILWZPSONGDSKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-5-6(2-3-8(14)15)10-11-12(5)4-7(9)13/h2-4H2,1H3,(H2,9,13)(H,14,15).
What are the key properties of 3-[1-(2-amino-2-oxoethyl)-5-methyltriazol-4-yl]propanoic acid?
3-[1-(2-amino-2-oxoethyl)-5-methyltriazol-4-yl]propanoic acid has a molecular weight of 212.21 g/mol, XLogP of -0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-amino-2-oxoethyl)-5-methyltriazol-4-yl]propanoic acid is sourced from PubChem (CID 82202154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).