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

C12H11N3O3 — CID 175679347

IUPAC4-(5-acetyl-4-methyltriazol-1-yl)benzoic acid
SMILESCC(=O)c1c(C)nnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H11N3O3/c1-7-11(8(2)16)15(14-13-7)10-5-3-9(4-6-10)12(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyYQCKZNPHSIAMQM-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.48
Rot. Bonds3

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

4-(5-acetyl-4-methyltriazol-1-yl)benzoic acid (PubChem CID 175679347) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 4-(5-acetyl-4-methyltriazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-acetyl-4-methyltriazol-1-yl)benzoic acid
PubChem CID175679347
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name4-(5-acetyl-4-methyltriazol-1-yl)benzoic acid
SMILESCC(=O)c1c(C)nnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H11N3O3/c1-7-11(8(2)16)15(14-13-7)10-5-3-9(4-6-10)12(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyYQCKZNPHSIAMQM-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

4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid
CID 82201518
acetic acid;5-methyl-3-(6-methyl-3-pyridinyl)triazole-4-carboxylic acid
CID 175349692
5-methyl-3-(6-methyl-3-pyridinyl)triazole-4-carboxylic acid
CID 175349693
4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid
CID 162414875
tert-butyl 3-(4-bromophenyl)-5-methyltriazole-4-carboxylate
CID 118060458
4-(4-acetamido-3,5-dimethylpyrazol-1-yl)benzoic acid
CID 50887848
1-[3-(2-fluorophenyl)-5-methyltriazol-4-yl]ethanone
CID 67955069
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
4-(5-methylpyrazol-1-yl)benzoic acid
CID 4962781
ethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methyltriazole-4-carboxylate
CID 167438832
1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid
CID 43325015
4-(4,7-dioxo-5,6-dihydrotriazolo[4,5-d]pyridazin-3-yl)benzoic acid
CID 135420612

Frequently Asked Questions

What is the IUPAC name of 4-(5-acetyl-4-methyltriazol-1-yl)benzoic acid?
The IUPAC name of 4-(5-acetyl-4-methyltriazol-1-yl)benzoic acid (CID 175679347) is 4-(5-acetyl-4-methyltriazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(5-acetyl-4-methyltriazol-1-yl)benzoic acid?
The canonical SMILES for 4-(5-acetyl-4-methyltriazol-1-yl)benzoic acid is CC(=O)c1c(C)nnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(5-acetyl-4-methyltriazol-1-yl)benzoic acid?
The InChIKey is YQCKZNPHSIAMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-7-11(8(2)16)15(14-13-7)10-5-3-9(4-6-10)12(17)18/h3-6H,1-2H3,(H,17,18).
What are the key properties of 4-(5-acetyl-4-methyltriazol-1-yl)benzoic acid?
4-(5-acetyl-4-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-(5-acetyl-4-methyltriazol-1-yl)benzoic acid is sourced from PubChem (CID 175679347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).