4-oxo-4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]but-2-enoic acid

C11H9N5O3 — CID 61167729

IUPAC4-oxo-4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]but-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1cccnc1-n1cncn1
InChIInChI=1S/C11H9N5O3/c17-9(3-4-10(18)19)15-8-2-1-5-13-11(8)16-7-12-6-14-16/h1-7H,(H,15,17)(H,18,19)
InChIKeyPVZTZIIQGTWJPJ-UHFFFAOYSA-N
MW259.23 g/mol
LogP0.24
Rot. Bonds4

About 4-oxo-4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]but-2-enoic acid

4-oxo-4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]but-2-enoic acid (PubChem CID 61167729) has the molecular formula C11H9N5O3 and a molecular weight of 259.23 g/mol. Its IUPAC name is 4-oxo-4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]but-2-enoic acid
PubChem CID61167729
Molecular FormulaC11H9N5O3
Molecular Weight259.23 g/mol
Exact Mass259.07
IUPAC Name4-oxo-4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]but-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1cccnc1-n1cncn1
InChIInChI=1S/C11H9N5O3/c17-9(3-4-10(18)19)15-8-2-1-5-13-11(8)16-7-12-6-14-16/h1-7H,(H,15,17)(H,18,19)
InChIKeyPVZTZIIQGTWJPJ-UHFFFAOYSA-N
XLogP0.24
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-oxo-4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]but-2-enoic acid with MolForge

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Related Compounds

2-methoxy-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide
CID 62046673
(E)-4-oxo-4-[4-(1,2,4-triazol-1-yl)anilino]but-2-enoic acid
CID 54867041
4-amino-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide
CID 51983091
6-chloro-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]pyridazine-3-carboxamide
CID 61217247
(2S)-2-amino-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]butanamide;dihydrochloride
CID 119859600
N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]adamantane-2-carboxamide
CID 167868250
2-bromo-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]pyridine-4-carboxamide
CID 103752649
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
4-amino-5-methyl-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]thiophene-2-carboxamide
CID 61166742
4-amino-3-methyl-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]butanamide
CID 81087312
6-oxo-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1H-pyridine-3-carboxamide
CID 61170515
1-benzyl-1-methoxy-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
CID 99707724

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]but-2-enoic acid?
The IUPAC name of 4-oxo-4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]but-2-enoic acid (CID 61167729) is 4-oxo-4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]but-2-enoic acid?
The canonical SMILES for 4-oxo-4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]but-2-enoic acid is O=C(O)C=CC(=O)Nc1cccnc1-n1cncn1.
What is the InChIKey of 4-oxo-4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]but-2-enoic acid?
The InChIKey is PVZTZIIQGTWJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3/c17-9(3-4-10(18)19)15-8-2-1-5-13-11(8)16-7-12-6-14-16/h1-7H,(H,15,17)(H,18,19).
What are the key properties of 4-oxo-4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]but-2-enoic acid?
4-oxo-4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]but-2-enoic acid has a molecular weight of 259.23 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]but-2-enoic acid is sourced from PubChem (CID 61167729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).