1-(2,4-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid

C12H13N3O3 — CID 82479734

IUPAC1-(2,4-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)n(C)c2=O)c(C)c1
InChIInChI=1S/C12H13N3O3/c1-7-4-5-9(8(2)6-7)15-12(18)14(3)10(13-15)11(16)17/h4-6H,1-3H3,(H,16,17)
InChIKeyVVYXCQQHMCGXQP-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.89
Rot. Bonds2

About 1-(2,4-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid

1-(2,4-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid (PubChem CID 82479734) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid
PubChem CID82479734
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name1-(2,4-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)n(C)c2=O)c(C)c1
InChIInChI=1S/C12H13N3O3/c1-7-4-5-9(8(2)6-7)15-12(18)14(3)10(13-15)11(16)17/h4-6H,1-3H3,(H,16,17)
InChIKeyVVYXCQQHMCGXQP-UHFFFAOYSA-N
XLogP0.89
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethylphenyl)-4-ethyl-5-oxo-1,2,4-triazole-3-carboxylic acid
CID 82484998
1-(2,4-dimethylphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 39348257
2-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82419241
3-cyclopropyl-1-(2,4-dimethylphenyl)pyrazole-5-carboxylic acid
CID 83731165
1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)pyrazole-5-carboxylic acid
CID 812149
(E)-3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid
CID 82419247
1-(2,4-dimethylphenyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82093375
2-(2,4-dimethylphenyl)tetrazole-5-carboxylic acid
CID 82285364
5-chloro-1-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 43381634
2-[5-bromo-1-(2,4-dimethylphenyl)-3-methylpyrazol-4-yl]acetic acid
CID 116817945
2-[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid
CID 62410277
1-(2,4-dimethylphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 13132138

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(2,4-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid (CID 82479734) is 1-(2,4-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid is Cc1ccc(-n2nc(C(=O)O)n(C)c2=O)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid?
The InChIKey is VVYXCQQHMCGXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-7-4-5-9(8(2)6-7)15-12(18)14(3)10(13-15)11(16)17/h4-6H,1-3H3,(H,16,17).
What are the key properties of 1-(2,4-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid?
1-(2,4-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 82479734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).