3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid

C13H13N3O3 — CID 82369393

IUPAC3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid
SMILESCC(=O)c1ccc(-n2cc(CCC(=O)O)nn2)cc1
InChIInChI=1S/C13H13N3O3/c1-9(17)10-2-5-12(6-3-10)16-8-11(14-15-16)4-7-13(18)19/h2-3,5-6,8H,4,7H2,1H3,(H,18,19)
InChIKeyXYYSTWYNZYOKKW-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.49
Rot. Bonds5

About 3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid

3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid (PubChem CID 82369393) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid
PubChem CID82369393
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid
SMILESCC(=O)c1ccc(-n2cc(CCC(=O)O)nn2)cc1
InChIInChI=1S/C13H13N3O3/c1-9(17)10-2-5-12(6-3-10)16-8-11(14-15-16)4-7-13(18)19/h2-3,5-6,8H,4,7H2,1H3,(H,18,19)
InChIKeyXYYSTWYNZYOKKW-UHFFFAOYSA-N
XLogP1.49
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
3-[1-(4-propan-2-yloxyphenyl)triazol-4-yl]propanoic acid
CID 107460448
3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid
CID 107588962
5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538527
3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369407
3-[1-(3-hydroxyphenyl)triazol-4-yl]propanoic acid
CID 82369403
3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid
CID 107613372
3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid
CID 107460544
3-[1-(3-iodophenyl)triazol-4-yl]propanoic acid
CID 107460450
N-(4-acetylphenyl)-N-[[1-(4-methylphenyl)triazol-4-yl]methyl]benzenesulfonamide
CID 134141077
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid
CID 107460460
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid (CID 82369393) is 3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid is CC(=O)c1ccc(-n2cc(CCC(=O)O)nn2)cc1.
What is the InChIKey of 3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid?
The InChIKey is XYYSTWYNZYOKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-9(17)10-2-5-12(6-3-10)16-8-11(14-15-16)4-7-13(18)19/h2-3,5-6,8H,4,7H2,1H3,(H,18,19).
What are the key properties of 3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid?
3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid has a molecular weight of 259.27 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 82369393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).