4-anilino-3-(3,5-dimethylphenyl)-4-oxo-3-(1,2,4-triazol-1-yl)butanoic acid

C20H20N4O3 — CID 57283234

IUPAC4-anilino-3-(3,5-dimethylphenyl)-4-oxo-3-(1,2,4-triazol-1-yl)butanoic acid
SMILESCc1cc(C)cc(C(CC(=O)O)(C(=O)Nc2ccccc2)n2cncn2)c1
InChIInChI=1S/C20H20N4O3/c1-14-8-15(2)10-16(9-14)20(11-18(25)26,24-13-21-12-22-24)19(27)23-17-6-4-3-5-7-17/h3-10,12-13H,11H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyPICWSEXVNHYYRY-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.75
Rot. Bonds6

About 4-anilino-3-(3,5-dimethylphenyl)-4-oxo-3-(1,2,4-triazol-1-yl)butanoic acid

4-anilino-3-(3,5-dimethylphenyl)-4-oxo-3-(1,2,4-triazol-1-yl)butanoic acid (PubChem CID 57283234) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-anilino-3-(3,5-dimethylphenyl)-4-oxo-3-(1,2,4-triazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-anilino-3-(3,5-dimethylphenyl)-4-oxo-3-(1,2,4-triazol-1-yl)butanoic acid
PubChem CID57283234
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name4-anilino-3-(3,5-dimethylphenyl)-4-oxo-3-(1,2,4-triazol-1-yl)butanoic acid
SMILESCc1cc(C)cc(C(CC(=O)O)(C(=O)Nc2ccccc2)n2cncn2)c1
InChIInChI=1S/C20H20N4O3/c1-14-8-15(2)10-16(9-14)20(11-18(25)26,24-13-21-12-22-24)19(27)23-17-6-4-3-5-7-17/h3-10,12-13H,11H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyPICWSEXVNHYYRY-UHFFFAOYSA-N
XLogP2.75
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-3-(3,5-dimethylphenyl)-4-oxo-3-(1,2,4-triazol-1-yl)butanoic acid?
The IUPAC name of 4-anilino-3-(3,5-dimethylphenyl)-4-oxo-3-(1,2,4-triazol-1-yl)butanoic acid (CID 57283234) is 4-anilino-3-(3,5-dimethylphenyl)-4-oxo-3-(1,2,4-triazol-1-yl)butanoic acid.
What is the SMILES notation for 4-anilino-3-(3,5-dimethylphenyl)-4-oxo-3-(1,2,4-triazol-1-yl)butanoic acid?
The canonical SMILES for 4-anilino-3-(3,5-dimethylphenyl)-4-oxo-3-(1,2,4-triazol-1-yl)butanoic acid is Cc1cc(C)cc(C(CC(=O)O)(C(=O)Nc2ccccc2)n2cncn2)c1.
What is the InChIKey of 4-anilino-3-(3,5-dimethylphenyl)-4-oxo-3-(1,2,4-triazol-1-yl)butanoic acid?
The InChIKey is PICWSEXVNHYYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-14-8-15(2)10-16(9-14)20(11-18(25)26,24-13-21-12-22-24)19(27)23-17-6-4-3-5-7-17/h3-10,12-13H,11H2,1-2H3,(H,23,27)(H,25,26).
What are the key properties of 4-anilino-3-(3,5-dimethylphenyl)-4-oxo-3-(1,2,4-triazol-1-yl)butanoic acid?
4-anilino-3-(3,5-dimethylphenyl)-4-oxo-3-(1,2,4-triazol-1-yl)butanoic acid has a molecular weight of 364.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3-(3,5-dimethylphenyl)-4-oxo-3-(1,2,4-triazol-1-yl)butanoic acid is sourced from PubChem (CID 57283234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).