3-(3-acetamidophenyl)triazole-4-carboxylic acid

C11H10N4O3 — CID 82201554

IUPAC3-(3-acetamidophenyl)triazole-4-carboxylic acid
SMILESCC(=O)Nc1cccc(-n2nncc2C(=O)O)c1
InChIInChI=1S/C11H10N4O3/c1-7(16)13-8-3-2-4-9(5-8)15-10(11(17)18)6-12-14-15/h2-6H,1H3,(H,13,16)(H,17,18)
InChIKeyACGOGUPKDHUWNP-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.92
Rot. Bonds3

About 3-(3-acetamidophenyl)triazole-4-carboxylic acid

3-(3-acetamidophenyl)triazole-4-carboxylic acid (PubChem CID 82201554) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 3-(3-acetamidophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-acetamidophenyl)triazole-4-carboxylic acid
PubChem CID82201554
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name3-(3-acetamidophenyl)triazole-4-carboxylic acid
SMILESCC(=O)Nc1cccc(-n2nncc2C(=O)O)c1
InChIInChI=1S/C11H10N4O3/c1-7(16)13-8-3-2-4-9(5-8)15-10(11(17)18)6-12-14-15/h2-6H,1H3,(H,13,16)(H,17,18)
InChIKeyACGOGUPKDHUWNP-UHFFFAOYSA-N
XLogP0.92
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[5-(2-aminoethyl)triazol-1-yl]phenyl]acetamide
CID 82199375
3-(3-ethoxyphenyl)triazole-4-carboxylic acid
CID 54967751
3-pyridin-3-yltriazole-4-carboxylic acid
CID 96625209
N-[3-(5-benzyl-4-cyanotriazol-1-yl)phenyl]acetamide
CID 94938971
N-[3-[4-formyl-5-(2-methylpropyl)triazol-1-yl]phenyl]acetamide
CID 82199338
N-[3-(4-cyano-5-pyridin-3-yltriazol-1-yl)phenyl]acetamide
CID 82199346
N-[3-(2-oxoimidazolidin-1-yl)phenyl]acetamide
CID 47210940
N-[3-[5-(3-methylbutylsulfanyl)tetrazol-1-yl]phenyl]acetamide
CID 38842731
N-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]acetamide
CID 820347
N-[3-(2-aminoimidazol-1-yl)phenyl]acetamide
CID 106558064
N-[3-[5-(2-phenoxyethylsulfanyl)tetrazol-1-yl]phenyl]acetamide
CID 46572679
N'-(3-acetamidophenyl)-N-phenyloxamide
CID 45001278

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetamidophenyl)triazole-4-carboxylic acid?
The IUPAC name of 3-(3-acetamidophenyl)triazole-4-carboxylic acid (CID 82201554) is 3-(3-acetamidophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-acetamidophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 3-(3-acetamidophenyl)triazole-4-carboxylic acid is CC(=O)Nc1cccc(-n2nncc2C(=O)O)c1.
What is the InChIKey of 3-(3-acetamidophenyl)triazole-4-carboxylic acid?
The InChIKey is ACGOGUPKDHUWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-7(16)13-8-3-2-4-9(5-8)15-10(11(17)18)6-12-14-15/h2-6H,1H3,(H,13,16)(H,17,18).
What are the key properties of 3-(3-acetamidophenyl)triazole-4-carboxylic acid?
3-(3-acetamidophenyl)triazole-4-carboxylic acid has a molecular weight of 246.23 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetamidophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82201554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).