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

C9H12N4O3 — CID 60941480

IUPAC(E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)/C=C/C(=O)O)c1nncn1C
InChIInChI=1S/C9H12N4O3/c1-6(9-12-10-5-13(9)2)11-7(14)3-4-8(15)16/h3-6H,1-2H3,(H,11,14)(H,15,16)/b4-3+
InChIKeyXYLUKGOYKPVNQI-ONEGZZNKSA-N
MW224.22 g/mol
LogP-0.37
Rot. Bonds4

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

(E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 60941480) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is (E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID60941480
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name(E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)/C=C/C(=O)O)c1nncn1C
InChIInChI=1S/C9H12N4O3/c1-6(9-12-10-5-13(9)2)11-7(14)3-4-8(15)16/h3-6H,1-2H3,(H,11,14)(H,15,16)/b4-3+
InChIKeyXYLUKGOYKPVNQI-ONEGZZNKSA-N
XLogP-0.37
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.37
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 (E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid (CID 60941480) is (E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid is CC(NC(=O)/C=C/C(=O)O)c1nncn1C.
What is the InChIKey of (E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is XYLUKGOYKPVNQI-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-6(9-12-10-5-13(9)2)11-7(14)3-4-8(15)16/h3-6H,1-2H3,(H,11,14)(H,15,16)/b4-3+.
What are the key properties of (E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
(E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 224.22 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60941480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).