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

C13H15N3O3 — CID 82484998

IUPAC1-(2,5-dimethylphenyl)-4-ethyl-5-oxo-1,2,4-triazole-3-carboxylic acid
SMILESCCn1c(C(=O)O)nn(-c2cc(C)ccc2C)c1=O
InChIInChI=1S/C13H15N3O3/c1-4-15-11(12(17)18)14-16(13(15)19)10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3,(H,17,18)
InChIKeyFSJQXUZMFQSVLL-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.37
Rot. Bonds3

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

1-(2,5-dimethylphenyl)-4-ethyl-5-oxo-1,2,4-triazole-3-carboxylic acid (PubChem CID 82484998) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-ethyl-5-oxo-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-4-ethyl-5-oxo-1,2,4-triazole-3-carboxylic acid
PubChem CID82484998
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name1-(2,5-dimethylphenyl)-4-ethyl-5-oxo-1,2,4-triazole-3-carboxylic acid
SMILESCCn1c(C(=O)O)nn(-c2cc(C)ccc2C)c1=O
InChIInChI=1S/C13H15N3O3/c1-4-15-11(12(17)18)14-16(13(15)19)10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3,(H,17,18)
InChIKeyFSJQXUZMFQSVLL-UHFFFAOYSA-N
XLogP1.37
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid
CID 82479734
4-ethyl-1-(4-ethylphenyl)-5-oxo-1,2,4-triazole-3-carboxylic acid
CID 82485002
1-(2,5-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 43154905
4-ethyl-2-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-one
CID 70155466
2-[1-(2,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82420431
4-bromo-1-(2,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 55038033
3-[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]propanoic acid
CID 82483973
1-(2,5-dimethylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylic acid
CID 82370874
ethyl 5-amino-1-(2,5-dimethylphenyl)-6-oxo-1,2,4-triazine-3-carboxylate
CID 101344073
2-[1-(2,5-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid
CID 62409140
3-tert-butyl-5-chloro-1-(2,5-dimethylphenyl)pyrazole-4-carboxylic acid
CID 43328233
2-(2,5-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
CID 82420377

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-ethyl-5-oxo-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(2,5-dimethylphenyl)-4-ethyl-5-oxo-1,2,4-triazole-3-carboxylic acid (CID 82484998) is 1-(2,5-dimethylphenyl)-4-ethyl-5-oxo-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-ethyl-5-oxo-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(2,5-dimethylphenyl)-4-ethyl-5-oxo-1,2,4-triazole-3-carboxylic acid is CCn1c(C(=O)O)nn(-c2cc(C)ccc2C)c1=O.
What is the InChIKey of 1-(2,5-dimethylphenyl)-4-ethyl-5-oxo-1,2,4-triazole-3-carboxylic acid?
The InChIKey is FSJQXUZMFQSVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-4-15-11(12(17)18)14-16(13(15)19)10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3,(H,17,18).
What are the key properties of 1-(2,5-dimethylphenyl)-4-ethyl-5-oxo-1,2,4-triazole-3-carboxylic acid?
1-(2,5-dimethylphenyl)-4-ethyl-5-oxo-1,2,4-triazole-3-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-4-ethyl-5-oxo-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 82484998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).