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

C12H20N4O3 — CID 82202776

IUPAC3-[1-[2-(diethylamino)-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid
SMILESCCN(CC)C(=O)Cn1nnc(CCC(=O)O)c1C
InChIInChI=1S/C12H20N4O3/c1-4-15(5-2)11(17)8-16-9(3)10(13-14-16)6-7-12(18)19/h4-8H2,1-3H3,(H,18,19)
InChIKeyWYUCAXDIOGCEFX-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.47
Rot. Bonds7

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

3-[1-[2-(diethylamino)-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid (PubChem CID 82202776) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[1-[2-(diethylamino)-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(diethylamino)-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid
PubChem CID82202776
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name3-[1-[2-(diethylamino)-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid
SMILESCCN(CC)C(=O)Cn1nnc(CCC(=O)O)c1C
InChIInChI=1S/C12H20N4O3/c1-4-15(5-2)11(17)8-16-9(3)10(13-14-16)6-7-12(18)19/h4-8H2,1-3H3,(H,18,19)
InChIKeyWYUCAXDIOGCEFX-UHFFFAOYSA-N
XLogP0.47
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(diethylamino)-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(diethylamino)-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid (CID 82202776) is 3-[1-[2-(diethylamino)-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(diethylamino)-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(diethylamino)-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid is CCN(CC)C(=O)Cn1nnc(CCC(=O)O)c1C.
What is the InChIKey of 3-[1-[2-(diethylamino)-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid?
The InChIKey is WYUCAXDIOGCEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-4-15(5-2)11(17)8-16-9(3)10(13-14-16)6-7-12(18)19/h4-8H2,1-3H3,(H,18,19).
What are the key properties of 3-[1-[2-(diethylamino)-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid?
3-[1-[2-(diethylamino)-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(diethylamino)-2-oxoethyl]-5-methyltriazol-4-yl]propanoic acid is sourced from PubChem (CID 82202776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).