4-oxo-4-(1,2,4-triazol-4-ylamino)but-2-enoic acid

C6H6N4O3 — CID 4299909

IUPAC4-oxo-4-(1,2,4-triazol-4-ylamino)but-2-enoic acid
SMILESO=C(O)C=CC(=O)Nn1cnnc1
InChIInChI=1S/C6H6N4O3/c11-5(1-2-6(12)13)9-10-3-7-8-4-10/h1-4H,(H,9,11)(H,12,13)
InChIKeyJNBWMECLDXLJIJ-UHFFFAOYSA-N
MW182.14 g/mol
LogP-1.01
Rot. Bonds3

About 4-oxo-4-(1,2,4-triazol-4-ylamino)but-2-enoic acid

4-oxo-4-(1,2,4-triazol-4-ylamino)but-2-enoic acid (PubChem CID 4299909) has the molecular formula C6H6N4O3 and a molecular weight of 182.14 g/mol. Its IUPAC name is 4-oxo-4-(1,2,4-triazol-4-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(1,2,4-triazol-4-ylamino)but-2-enoic acid
PubChem CID4299909
Molecular FormulaC6H6N4O3
Molecular Weight182.14 g/mol
Exact Mass182.04
IUPAC Name4-oxo-4-(1,2,4-triazol-4-ylamino)but-2-enoic acid
SMILESO=C(O)C=CC(=O)Nn1cnnc1
InChIInChI=1S/C6H6N4O3/c11-5(1-2-6(12)13)9-10-3-7-8-4-10/h1-4H,(H,9,11)(H,12,13)
InChIKeyJNBWMECLDXLJIJ-UHFFFAOYSA-N
XLogP-1.01
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-oxo-4-(1,2,4-triazol-4-ylamino)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(4-methylphenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide
CID 92902021
3-(furan-2-yl)-N-(1,2,4-triazol-4-yl)prop-2-enamide
CID 824100
3-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide
CID 917119
(Z)-4-oxo-4-(piperidin-1-ylamino)but-2-enoic acid
CID 131241899
CID 172758892
CID 172758892
4-(carboxyamino)-4-oxobut-2-enoic acid
CID 152778662
(E)-4-(hydroxyamino)-4-oxobut-2-enoic acid
CID 5478306
4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobut-2-enoic acid
CID 717738
4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide
CID 21369460
tris(but-2-enedioic acid);hydrate
CID 173409563
(Z)-but-2-enedioic acid;silver
CID 11002022
(Z)-but-2-enedioic acid;neodymium
CID 87072249

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1,2,4-triazol-4-ylamino)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(1,2,4-triazol-4-ylamino)but-2-enoic acid (CID 4299909) is 4-oxo-4-(1,2,4-triazol-4-ylamino)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(1,2,4-triazol-4-ylamino)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(1,2,4-triazol-4-ylamino)but-2-enoic acid is O=C(O)C=CC(=O)Nn1cnnc1.
What is the InChIKey of 4-oxo-4-(1,2,4-triazol-4-ylamino)but-2-enoic acid?
The InChIKey is JNBWMECLDXLJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O3/c11-5(1-2-6(12)13)9-10-3-7-8-4-10/h1-4H,(H,9,11)(H,12,13).
What are the key properties of 4-oxo-4-(1,2,4-triazol-4-ylamino)but-2-enoic acid?
4-oxo-4-(1,2,4-triazol-4-ylamino)but-2-enoic acid has a molecular weight of 182.14 g/mol, XLogP of -1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1,2,4-triazol-4-ylamino)but-2-enoic acid is sourced from PubChem (CID 4299909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).