2,2-dimethyl-4-oxo-4-[3-(triazol-1-yl)anilino]butanoic acid

C14H16N4O3 — CID 119259712

IUPAC2,2-dimethyl-4-oxo-4-[3-(triazol-1-yl)anilino]butanoic acid
SMILESCC(C)(CC(=O)Nc1cccc(-n2ccnn2)c1)C(=O)O
InChIInChI=1S/C14H16N4O3/c1-14(2,13(20)21)9-12(19)16-10-4-3-5-11(8-10)18-7-6-15-17-18/h3-8H,9H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyCLTHEESDDWPVCK-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.71
Rot. Bonds5

About 2,2-dimethyl-4-oxo-4-[3-(triazol-1-yl)anilino]butanoic acid

2,2-dimethyl-4-oxo-4-[3-(triazol-1-yl)anilino]butanoic acid (PubChem CID 119259712) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-4-[3-(triazol-1-yl)anilino]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-4-[3-(triazol-1-yl)anilino]butanoic acid
PubChem CID119259712
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2,2-dimethyl-4-oxo-4-[3-(triazol-1-yl)anilino]butanoic acid
SMILESCC(C)(CC(=O)Nc1cccc(-n2ccnn2)c1)C(=O)O
InChIInChI=1S/C14H16N4O3/c1-14(2,13(20)21)9-12(19)16-10-4-3-5-11(8-10)18-7-6-15-17-18/h3-8H,9H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyCLTHEESDDWPVCK-UHFFFAOYSA-N
XLogP1.71
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(difluoromethylsulfanyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133790
3-oxo-3-(3-pyrazol-1-ylanilino)propanoic acid
CID 55049356
2,2-dimethyl-4-oxo-4-(pyridazin-3-ylamino)butanoic acid
CID 116786342
4-[[(2R)-butan-2-yl]sulfamoyl]-N-[3-(triazol-1-yl)phenyl]benzamide
CID 97025472
5-oxo-5-(3-pyrazol-1-ylanilino)pentanoic acid
CID 60940474
4-methyl-4-[(3-pyrazol-1-ylphenyl)carbamoylamino]pentanoic acid
CID 122076454
2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)anilino]-4-oxobutanoic acid
CID 119133786
3-chloro-2,2-dimethyl-N-[3-(tetrazol-1-yl)phenyl]propanamide
CID 63679217
4-(3-hydroxy-4-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 107699577
N-[(2R)-2-hydroxy-4,4-dimethylpentyl]-3-(triazol-1-yl)benzamide
CID 99816184
N-[(2S)-2-hydroxy-4,4-dimethylpentyl]-3-(triazol-1-yl)benzamide
CID 99816183
3-tert-butyl-N-[3-(triazol-1-yl)phenyl]-1,2,4-thiadiazol-5-amine
CID 133494879

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-4-[3-(triazol-1-yl)anilino]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-oxo-4-[3-(triazol-1-yl)anilino]butanoic acid (CID 119259712) is 2,2-dimethyl-4-oxo-4-[3-(triazol-1-yl)anilino]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-oxo-4-[3-(triazol-1-yl)anilino]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-oxo-4-[3-(triazol-1-yl)anilino]butanoic acid is CC(C)(CC(=O)Nc1cccc(-n2ccnn2)c1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-oxo-4-[3-(triazol-1-yl)anilino]butanoic acid?
The InChIKey is CLTHEESDDWPVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-14(2,13(20)21)9-12(19)16-10-4-3-5-11(8-10)18-7-6-15-17-18/h3-8H,9H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 2,2-dimethyl-4-oxo-4-[3-(triazol-1-yl)anilino]butanoic acid?
2,2-dimethyl-4-oxo-4-[3-(triazol-1-yl)anilino]butanoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-4-[3-(triazol-1-yl)anilino]butanoic acid is sourced from PubChem (CID 119259712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).