4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid

C13H13N3O3 — CID 6487046

IUPAC4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid
SMILESCc1ccc(C(=O)CC(C(=O)O)n2cncn2)cc1
InChIInChI=1S/C13H13N3O3/c1-9-2-4-10(5-3-9)12(17)6-11(13(18)19)16-8-14-7-15-16/h2-5,7-8,11H,6H2,1H3,(H,18,19)
InChIKeyQPDQAMATNPUIGL-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.49
Rot. Bonds5

About 4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid

4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid (PubChem CID 6487046) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid
PubChem CID6487046
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid
SMILESCc1ccc(C(=O)CC(C(=O)O)n2cncn2)cc1
InChIInChI=1S/C13H13N3O3/c1-9-2-4-10(5-3-9)12(17)6-11(13(18)19)16-8-14-7-15-16/h2-5,7-8,11H,6H2,1H3,(H,18,19)
InChIKeyQPDQAMATNPUIGL-UHFFFAOYSA-N
XLogP1.49
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1,3-diphenyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 40573311
(2R)-2-imidazol-1-yl-4-(4-methylphenyl)-4-oxobutanoate
CID 7007389
1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one
CID 666101
(2S)-3-(4-methylphenyl)-3-oxo-N-phenyl-2-(1,2,4-triazol-1-yl)propanethioamide
CID 139067554
2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid
CID 22420412
3-amino-1-(4-methylphenyl)butan-1-one
CID 55254036
N-[2-(4-methylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 51077253
1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one
CID 13259212
3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid
CID 154173226
(2S)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 29115342
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
CID 6489218
(3S)-3-(1,2,4-triazol-1-yl)butan-2-one
CID 1486533

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid?
The IUPAC name of 4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid (CID 6487046) is 4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid.
What is the SMILES notation for 4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid?
The canonical SMILES for 4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid is Cc1ccc(C(=O)CC(C(=O)O)n2cncn2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid?
The InChIKey is QPDQAMATNPUIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-9-2-4-10(5-3-9)12(17)6-11(13(18)19)16-8-14-7-15-16/h2-5,7-8,11H,6H2,1H3,(H,18,19).
What are the key properties of 4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid?
4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid has a molecular weight of 259.27 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid is sourced from PubChem (CID 6487046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).