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

C14H17N3O3 — CID 98019046

IUPAC1-(3,5-dimethylphenyl)-5-oxo-4-propan-2-yl-1,2,4-triazole-3-carboxylic acid
SMILESCc1cc(C)cc(-n2nc(C(=O)O)n(C(C)C)c2=O)c1
InChIInChI=1S/C14H17N3O3/c1-8(2)16-12(13(18)19)15-17(14(16)20)11-6-9(3)5-10(4)7-11/h5-8H,1-4H3,(H,18,19)
InChIKeyIMRRBYVCUVHFRO-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.93
Rot. Bonds3

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

1-(3,5-dimethylphenyl)-5-oxo-4-propan-2-yl-1,2,4-triazole-3-carboxylic acid (PubChem CID 98019046) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-oxo-4-propan-2-yl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-5-oxo-4-propan-2-yl-1,2,4-triazole-3-carboxylic acid
PubChem CID98019046
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-(3,5-dimethylphenyl)-5-oxo-4-propan-2-yl-1,2,4-triazole-3-carboxylic acid
SMILESCc1cc(C)cc(-n2nc(C(=O)O)n(C(C)C)c2=O)c1
InChIInChI=1S/C14H17N3O3/c1-8(2)16-12(13(18)19)15-17(14(16)20)11-6-9(3)5-10(4)7-11/h5-8H,1-4H3,(H,18,19)
InChIKeyIMRRBYVCUVHFRO-UHFFFAOYSA-N
XLogP1.93
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652506
1-(3,5-dimethylphenyl)-3-pyridin-2-ylpyrazole-5-carboxylic acid
CID 82370974
1-(2,4-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid
CID 82479734
4-benzyl-2-(3,5-dimethylphenyl)-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46006032
1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16771623
3-tert-butyl-5-chloro-1-(3,5-dimethylphenyl)pyrazole-4-carboxylic acid
CID 43542604
5-tert-butyl-1-(3,5-dimethylphenyl)-4-iodopyrazole-3-carboxylic acid
CID 62874629
2-[1-(3,5-dimethylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetic acid
CID 82421232
5-chloro-1-(3,5-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 43542603
4-benzyl-2-(3,5-dimethylphenyl)-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46006052
1-(3,5-dimethylphenyl)imidazole-4-carboxylic acid
CID 62057706
(E)-3-[1-(3,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid
CID 82421292

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-5-oxo-4-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(3,5-dimethylphenyl)-5-oxo-4-propan-2-yl-1,2,4-triazole-3-carboxylic acid (CID 98019046) is 1-(3,5-dimethylphenyl)-5-oxo-4-propan-2-yl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-5-oxo-4-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(3,5-dimethylphenyl)-5-oxo-4-propan-2-yl-1,2,4-triazole-3-carboxylic acid is Cc1cc(C)cc(-n2nc(C(=O)O)n(C(C)C)c2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-5-oxo-4-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is IMRRBYVCUVHFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-8(2)16-12(13(18)19)15-17(14(16)20)11-6-9(3)5-10(4)7-11/h5-8H,1-4H3,(H,18,19).
What are the key properties of 1-(3,5-dimethylphenyl)-5-oxo-4-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
1-(3,5-dimethylphenyl)-5-oxo-4-propan-2-yl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-5-oxo-4-propan-2-yl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 98019046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).