5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid

C13H11N3O5 — CID 82201487

IUPAC5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid
SMILESCC(=O)c1nnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1C
InChIInChI=1S/C13H11N3O5/c1-6-11(7(2)17)14-15-16(6)10-4-8(12(18)19)3-9(5-10)13(20)21/h3-5H,1-2H3,(H,18,19)(H,20,21)
InChIKeyYBJMMWFHODBZMH-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.17
Rot. Bonds4

About 5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid

5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid (PubChem CID 82201487) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid
PubChem CID82201487
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid
SMILESCC(=O)c1nnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1C
InChIInChI=1S/C13H11N3O5/c1-6-11(7(2)17)14-15-16(6)10-4-8(12(18)19)3-9(5-10)13(20)21/h3-5H,1-2H3,(H,18,19)(H,20,21)
InChIKeyYBJMMWFHODBZMH-UHFFFAOYSA-N
XLogP1.17
TPSA122.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid
CID 82201518
5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid
CID 82201506
1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid
CID 107584184
5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 56828976
1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671075
1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone
CID 61227471
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
5-(3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
CID 976376
1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489
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
5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid
CID 107588961

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid (CID 82201487) is 5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid is CC(=O)c1nnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1C.
What is the InChIKey of 5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is YBJMMWFHODBZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-6-11(7(2)17)14-15-16(6)10-4-8(12(18)19)3-9(5-10)13(20)21/h3-5H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid?
5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 289.25 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 82201487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).