4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid

C12H11N3O3 — CID 82201518

IUPAC4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid
SMILESCC(=O)c1nnn(-c2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C12H11N3O3/c1-7-11(8(2)16)13-14-15(7)10-5-3-9(4-6-10)12(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyHUZZVEQZTQPWAT-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.48
Rot. Bonds3

About 4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid

4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid (PubChem CID 82201518) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid
PubChem CID82201518
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid
SMILESCC(=O)c1nnn(-c2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C12H11N3O3/c1-7-11(8(2)16)13-14-15(7)10-5-3-9(4-6-10)12(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyHUZZVEQZTQPWAT-UHFFFAOYSA-N
XLogP1.48
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid
CID 82201487
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid
CID 82201506
4-(5-acetyl-4-methyltriazol-1-yl)benzoic acid
CID 175679347
1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid
CID 43325015
1-[1-[4-[hydroxy(oxido)amino]phenyl]-5-methyltriazol-4-yl]ethanone
CID 163168044
1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671075
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone
CID 61227471
5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
CID 82200952
1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489
5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid
CID 107588961

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid?
The IUPAC name of 4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid (CID 82201518) is 4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid?
The canonical SMILES for 4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid is CC(=O)c1nnn(-c2ccc(C(=O)O)cc2)c1C.
What is the InChIKey of 4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid?
The InChIKey is HUZZVEQZTQPWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-7-11(8(2)16)13-14-15(7)10-5-3-9(4-6-10)12(17)18/h3-6H,1-2H3,(H,17,18).
What are the key properties of 4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid?
4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid has a molecular weight of 245.24 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid is sourced from PubChem (CID 82201518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).