3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid

C12H12N4O3 — CID 62229939

IUPAC3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C12H12N4O3/c17-11(5-12(18)19)15-10-3-1-9(2-4-10)6-16-8-13-7-14-16/h1-4,7-8H,5-6H2,(H,15,17)(H,18,19)
InChIKeyWUFXNICKLIFSLQ-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.74
Rot. Bonds5

About 3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid

3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid (PubChem CID 62229939) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid
PubChem CID62229939
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C12H12N4O3/c17-11(5-12(18)19)15-10-3-1-9(2-4-10)6-16-8-13-7-14-16/h1-4,7-8H,5-6H2,(H,15,17)(H,18,19)
InChIKeyWUFXNICKLIFSLQ-UHFFFAOYSA-N
XLogP0.74
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-azido-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 46318276
2-cyclopentyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 86928588
2-thiophen-2-yl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 36516876
4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride
CID 120564502
3-(cyclopropylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 60867982
3-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid
CID 81366961
3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid
CID 115339379
3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 63679034
N-[4-(methylcarbamoyl)phenyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24603454
2-(3,4-dichlorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 86929677
2-[4-(tetrazol-1-yl)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 78863578
N-(4-tert-butylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 51306669

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid?
The IUPAC name of 3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid (CID 62229939) is 3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid.
What is the SMILES notation for 3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid?
The canonical SMILES for 3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid is O=C(O)CC(=O)Nc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid?
The InChIKey is WUFXNICKLIFSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c17-11(5-12(18)19)15-10-3-1-9(2-4-10)6-16-8-13-7-14-16/h1-4,7-8H,5-6H2,(H,15,17)(H,18,19).
What are the key properties of 3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid?
3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid has a molecular weight of 260.25 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid is sourced from PubChem (CID 62229939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).