2,3-dimethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid

C11H16N4O3 — CID 76993162

IUPAC2,3-dimethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(C)c1nncn1C
InChIInChI=1S/C11H16N4O3/c1-6(7(2)11(17)18)10(16)13-8(3)9-14-12-5-15(9)4/h5,8H,1-4H3,(H,13,16)(H,17,18)
InChIKeyRFNSBVSTQABHNC-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.41
Rot. Bonds4

About 2,3-dimethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 76993162) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2,3-dimethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID76993162
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name2,3-dimethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(C)c1nncn1C
InChIInChI=1S/C11H16N4O3/c1-6(7(2)11(17)18)10(16)13-8(3)9-14-12-5-15(9)4/h5,8H,1-4H3,(H,13,16)(H,17,18)
InChIKeyRFNSBVSTQABHNC-UHFFFAOYSA-N
XLogP0.41
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid (CID 76993162) is 2,3-dimethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(C)c1nncn1C.
What is the InChIKey of 2,3-dimethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is RFNSBVSTQABHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-6(7(2)11(17)18)10(16)13-8(3)9-14-12-5-15(9)4/h5,8H,1-4H3,(H,13,16)(H,17,18).
What are the key properties of 2,3-dimethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76993162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).