3-[2-[[2-(triazol-1-yl)acetyl]amino]phenyl]propanoic acid

C13H14N4O3 — CID 107272393

IUPAC3-[2-[[2-(triazol-1-yl)acetyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1NC(=O)Cn1ccnn1
InChIInChI=1S/C13H14N4O3/c18-12(9-17-8-7-14-16-17)15-11-4-2-1-3-10(11)5-6-13(19)20/h1-4,7-8H,5-6,9H2,(H,15,18)(H,19,20)
InChIKeyRGYQRCRQLWJFMC-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.93
Rot. Bonds6

About 3-[2-[[2-(triazol-1-yl)acetyl]amino]phenyl]propanoic acid

3-[2-[[2-(triazol-1-yl)acetyl]amino]phenyl]propanoic acid (PubChem CID 107272393) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[2-[[2-(triazol-1-yl)acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-(triazol-1-yl)acetyl]amino]phenyl]propanoic acid
PubChem CID107272393
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name3-[2-[[2-(triazol-1-yl)acetyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1NC(=O)Cn1ccnn1
InChIInChI=1S/C13H14N4O3/c18-12(9-17-8-7-14-16-17)15-11-4-2-1-3-10(11)5-6-13(19)20/h1-4,7-8H,5-6,9H2,(H,15,18)(H,19,20)
InChIKeyRGYQRCRQLWJFMC-UHFFFAOYSA-N
XLogP0.93
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(triazol-1-yl)acetyl]amino]pyridine-2-carboxylic acid
CID 104740211
N-[2-(ethylaminomethyl)phenyl]-3-(triazol-1-yl)propanamide
CID 43601378
N-(2,6-difluoro-3-pyridinyl)-2-(triazol-1-yl)acetamide
CID 103097798
3-[2-(5-aminopentanoylamino)phenyl]propanoic acid
CID 107273556
3-[2-(pyridine-4-carbonylamino)phenyl]propanoic acid
CID 107272370
3-[2-[(3-amino-4,4-dimethylpentanoyl)amino]phenyl]propanoic acid
CID 107273611
3-fluoro-4-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
CID 113291663
5-[[2-(triazol-1-yl)acetyl]amino]pentanoic acid
CID 115348185
N-(1-methyl-3-phenylpyrazol-5-yl)-2-(triazol-1-yl)acetamide
CID 46982645
3-[2-[(2-methylpyrazole-3-carbonyl)amino]phenyl]propanoic acid
CID 107272535
3-[2-(3-cyclopentylpropanoylamino)phenyl]propanoic acid
CID 107272399
3-[2-(pyridine-3-carbonylamino)phenyl]propanoic acid
CID 107272327

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(triazol-1-yl)acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[2-(triazol-1-yl)acetyl]amino]phenyl]propanoic acid (CID 107272393) is 3-[2-[[2-(triazol-1-yl)acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-(triazol-1-yl)acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[2-(triazol-1-yl)acetyl]amino]phenyl]propanoic acid is O=C(O)CCc1ccccc1NC(=O)Cn1ccnn1.
What is the InChIKey of 3-[2-[[2-(triazol-1-yl)acetyl]amino]phenyl]propanoic acid?
The InChIKey is RGYQRCRQLWJFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-12(9-17-8-7-14-16-17)15-11-4-2-1-3-10(11)5-6-13(19)20/h1-4,7-8H,5-6,9H2,(H,15,18)(H,19,20).
What are the key properties of 3-[2-[[2-(triazol-1-yl)acetyl]amino]phenyl]propanoic acid?
3-[2-[[2-(triazol-1-yl)acetyl]amino]phenyl]propanoic acid has a molecular weight of 274.28 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(triazol-1-yl)acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 107272393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).