2,3-dimethyl-4-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)but-2-enoic acid

C13H14N4O3 — CID 76992625

IUPAC2,3-dimethyl-4-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCc1nnc2ccccn12
InChIInChI=1S/C13H14N4O3/c1-8(9(2)13(19)20)12(18)14-7-11-16-15-10-5-3-4-6-17(10)11/h3-6H,7H2,1-2H3,(H,14,18)(H,19,20)
InChIKeySDZRAQPNBSHDTI-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.77
Rot. Bonds4

About 2,3-dimethyl-4-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)but-2-enoic acid

2,3-dimethyl-4-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)but-2-enoic acid (PubChem CID 76992625) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)but-2-enoic acid
PubChem CID76992625
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2,3-dimethyl-4-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCc1nnc2ccccn12
InChIInChI=1S/C13H14N4O3/c1-8(9(2)13(19)20)12(18)14-7-11-16-15-10-5-3-4-6-17(10)11/h3-6H,7H2,1-2H3,(H,14,18)(H,19,20)
InChIKeySDZRAQPNBSHDTI-UHFFFAOYSA-N
XLogP0.77
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-dimethyl-4-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)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

N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 9020998
N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)but-2-enamide
CID 78909463
3,3-diphenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 9291191
4-oxo-4-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 40709596
(2S)-2-amino-2-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 104897648
2-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 42917710
(E)-3-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide
CID 9020986
N-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]benzamide
CID 40709589
2-(aminomethyl)-2-ethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 115432363
2-(2,6-dimethylphenoxy)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 27848457
4-(acetamidomethyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 31282713
cis-(1S,2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 93365838

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)but-2-enoic acid (CID 76992625) is 2,3-dimethyl-4-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCc1nnc2ccccn12.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)but-2-enoic acid?
The InChIKey is SDZRAQPNBSHDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8(9(2)13(19)20)12(18)14-7-11-16-15-10-5-3-4-6-17(10)11/h3-6H,7H2,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 2,3-dimethyl-4-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)but-2-enoic acid?
2,3-dimethyl-4-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)but-2-enoic acid has a molecular weight of 274.28 g/mol, XLogP of 0.77, 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-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)but-2-enoic acid is sourced from PubChem (CID 76992625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).