5-hydroxy-2-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid

C12H12N4O4 — CID 61405860

IUPAC5-hydroxy-2-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
SMILESCC(C(=O)Nc1ccc(O)cc1C(=O)O)n1cncn1
InChIInChI=1S/C12H12N4O4/c1-7(16-6-13-5-14-16)11(18)15-10-3-2-8(17)4-9(10)12(19)20/h2-7,17H,1H3,(H,15,18)(H,19,20)
InChIKeyRZHVARFPKIVGSP-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.88
Rot. Bonds4

About 5-hydroxy-2-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid

5-hydroxy-2-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid (PubChem CID 61405860) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 5-hydroxy-2-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
PubChem CID61405860
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name5-hydroxy-2-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
SMILESCC(C(=O)Nc1ccc(O)cc1C(=O)O)n1cncn1
InChIInChI=1S/C12H12N4O4/c1-7(16-6-13-5-14-16)11(18)15-10-3-2-8(17)4-9(10)12(19)20/h2-7,17H,1H3,(H,15,18)(H,19,20)
InChIKeyRZHVARFPKIVGSP-UHFFFAOYSA-N
XLogP0.88
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 16783732
N-(2-amino-4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 16786257
N-(2-bromo-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 81028083
N-(2,6-dimethylphenyl)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]benzamide
CID 50965855
5-hydroxy-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid
CID 61405729
N-(2-fluoro-4-sulfamoylphenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 61130531
N-[5-chloro-2-(ethylamino)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 75517942
(2S)-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 96532804
(2R)-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 96532803
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid
CID 61406263
N-(2-phenyl-3-pyridinyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 154833965
N-[2-(2,4-difluoroanilino)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 86784056

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid?
The IUPAC name of 5-hydroxy-2-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid (CID 61405860) is 5-hydroxy-2-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 5-hydroxy-2-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid?
The canonical SMILES for 5-hydroxy-2-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid is CC(C(=O)Nc1ccc(O)cc1C(=O)O)n1cncn1.
What is the InChIKey of 5-hydroxy-2-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid?
The InChIKey is RZHVARFPKIVGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-7(16-6-13-5-14-16)11(18)15-10-3-2-8(17)4-9(10)12(19)20/h2-7,17H,1H3,(H,15,18)(H,19,20).
What are the key properties of 5-hydroxy-2-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid?
5-hydroxy-2-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid has a molecular weight of 276.25 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 61405860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).