3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid

C14H16N4O3 — CID 122065291

IUPAC3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid
SMILESCCn1cnnc1-c1cccc(NC(=O)C(C)C(=O)O)c1
InChIInChI=1S/C14H16N4O3/c1-3-18-8-15-17-12(18)10-5-4-6-11(7-10)16-13(19)9(2)14(20)21/h4-9H,3H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyGGOYQRFNYKDWFD-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.62
Rot. Bonds5

About 3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid

3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid (PubChem CID 122065291) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid
PubChem CID122065291
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid
SMILESCCn1cnnc1-c1cccc(NC(=O)C(C)C(=O)O)c1
InChIInChI=1S/C14H16N4O3/c1-3-18-8-15-17-12(18)10-5-4-6-11(7-10)16-13(19)9(2)14(20)21/h4-9H,3H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyGGOYQRFNYKDWFD-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 32582091
(2E,4E)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]hexa-2,4-dienamide
CID 32581802
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3,5-difluorobenzamide
CID 32572893
2-methyl-3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid
CID 114897786
cis-(1S,3R)-3-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065292
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2,4-difluorobenzamide
CID 32581867
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-methylthiophene-2-carboxamide
CID 32582171
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyridine-3-carboxamide
CID 32577899
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride
CID 119856932
3-bromo-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide
CID 78875761
4-ethyl-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]thiadiazole-5-carboxamide
CID 32576289
5-bromo-2-chloro-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 32581878

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid (CID 122065291) is 3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid is CCn1cnnc1-c1cccc(NC(=O)C(C)C(=O)O)c1.
What is the InChIKey of 3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid?
The InChIKey is GGOYQRFNYKDWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-18-8-15-17-12(18)10-5-4-6-11(7-10)16-13(19)9(2)14(20)21/h4-9H,3H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid?
3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122065291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).