2-hydroxy-4-[3-(triazol-1-yl)propanoylamino]benzoic acid

C12H12N4O4 — CID 28790453

IUPAC2-hydroxy-4-[3-(triazol-1-yl)propanoylamino]benzoic acid
SMILESO=C(CCn1ccnn1)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C12H12N4O4/c17-10-7-8(1-2-9(10)12(19)20)14-11(18)3-5-16-6-4-13-15-16/h1-2,4,6-7,17H,3,5H2,(H,14,18)(H,19,20)
InChIKeyFXLJDRYBUAAXEE-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.71
Rot. Bonds5

About 2-hydroxy-4-[3-(triazol-1-yl)propanoylamino]benzoic acid

2-hydroxy-4-[3-(triazol-1-yl)propanoylamino]benzoic acid (PubChem CID 28790453) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-hydroxy-4-[3-(triazol-1-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[3-(triazol-1-yl)propanoylamino]benzoic acid
PubChem CID28790453
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name2-hydroxy-4-[3-(triazol-1-yl)propanoylamino]benzoic acid
SMILESO=C(CCn1ccnn1)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C12H12N4O4/c17-10-7-8(1-2-9(10)12(19)20)14-11(18)3-5-16-6-4-13-15-16/h1-2,4,6-7,17H,3,5H2,(H,14,18)(H,19,20)
InChIKeyFXLJDRYBUAAXEE-UHFFFAOYSA-N
XLogP0.71
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-2-[3-(triazol-1-yl)propanoylamino]benzoic acid
CID 28791181
N-(4-bromo-3-chlorophenyl)-3-(triazol-1-yl)propanamide
CID 103824710
N-(3-amino-4-fluorophenyl)-3-(triazol-1-yl)propanamide
CID 63257477
N-(3-bromophenyl)-3-(triazol-1-yl)propanamide
CID 43111902
N-(3-iodophenyl)-3-(triazol-1-yl)propanamide
CID 60725374
N-(6-fluoro-3-pyridinyl)-3-(triazol-1-yl)propanamide
CID 103789698
N-[3-(aminomethyl)phenyl]-3-(triazol-1-yl)propanamide
CID 63254516
2-methyl-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
CID 113291668
N-(4-bromo-3,5-dimethylphenyl)-3-(triazol-1-yl)propanamide
CID 106491096
N-[3-(2-aminoethoxy)phenyl]-3-(triazol-1-yl)propanamide
CID 63121181
N-(4-hydroxy-3-methylphenyl)-2-(triazol-1-yl)acetamide
CID 113290212
N-(4-bromo-2-pyridinyl)-3-(triazol-1-yl)propanamide
CID 102820490

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[3-(triazol-1-yl)propanoylamino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[3-(triazol-1-yl)propanoylamino]benzoic acid (CID 28790453) is 2-hydroxy-4-[3-(triazol-1-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[3-(triazol-1-yl)propanoylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[3-(triazol-1-yl)propanoylamino]benzoic acid is O=C(CCn1ccnn1)Nc1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 2-hydroxy-4-[3-(triazol-1-yl)propanoylamino]benzoic acid?
The InChIKey is FXLJDRYBUAAXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c17-10-7-8(1-2-9(10)12(19)20)14-11(18)3-5-16-6-4-13-15-16/h1-2,4,6-7,17H,3,5H2,(H,14,18)(H,19,20).
What are the key properties of 2-hydroxy-4-[3-(triazol-1-yl)propanoylamino]benzoic acid?
2-hydroxy-4-[3-(triazol-1-yl)propanoylamino]benzoic acid has a molecular weight of 276.25 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[3-(triazol-1-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 28790453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).