5-cyclobutyl-1-[2-(4-fluoroanilino)-2-oxoethyl]triazole-4-carboxylic acid

C15H15FN4O3 — CID 94935481

IUPAC5-cyclobutyl-1-[2-(4-fluoroanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1nnc(C(=O)O)c1C1CCC1)Nc1ccc(F)cc1
InChIInChI=1S/C15H15FN4O3/c16-10-4-6-11(7-5-10)17-12(21)8-20-14(9-2-1-3-9)13(15(22)23)18-19-20/h4-7,9H,1-3,8H2,(H,17,21)(H,22,23)
InChIKeyIQABUDDLLZLORM-UHFFFAOYSA-N
MW318.31 g/mol
LogP2.02
Rot. Bonds5

About 5-cyclobutyl-1-[2-(4-fluoroanilino)-2-oxoethyl]triazole-4-carboxylic acid

5-cyclobutyl-1-[2-(4-fluoroanilino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 94935481) has the molecular formula C15H15FN4O3 and a molecular weight of 318.31 g/mol. Its IUPAC name is 5-cyclobutyl-1-[2-(4-fluoroanilino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclobutyl-1-[2-(4-fluoroanilino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID94935481
Molecular FormulaC15H15FN4O3
Molecular Weight318.31 g/mol
Exact Mass318.11
IUPAC Name5-cyclobutyl-1-[2-(4-fluoroanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1nnc(C(=O)O)c1C1CCC1)Nc1ccc(F)cc1
InChIInChI=1S/C15H15FN4O3/c16-10-4-6-11(7-5-10)17-12(21)8-20-14(9-2-1-3-9)13(15(22)23)18-19-20/h4-7,9H,1-3,8H2,(H,17,21)(H,22,23)
InChIKeyIQABUDDLLZLORM-UHFFFAOYSA-N
XLogP2.02
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-cyclobutyl-1-[2-(4-fluoroanilino)-2-oxoethyl]triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-cyclopropyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82194598
5-cyclopropyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 94935426
5-cyclopropyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 63099079
1-(2-amino-2-oxoethyl)-5-cyclopropyltriazole-4-carboxylic acid
CID 62053741
2-(5-aminotetrazol-1-yl)-N-(4-fluorophenyl)acetamide
CID 829145
1-[(2-bromo-4-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62056338
1-[(2-bromo-5-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62054597
5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid
CID 82202481
5-cyclopropyl-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210566
N-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366030
1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-cyclobutyltriazole-4-carboxylic acid
CID 82202464
2-[3-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-2,5-dimethylpyrrol-1-yl]-N-(4-fluorophenyl)acetamide
CID 53155331

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-1-[2-(4-fluoroanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-cyclobutyl-1-[2-(4-fluoroanilino)-2-oxoethyl]triazole-4-carboxylic acid (CID 94935481) is 5-cyclobutyl-1-[2-(4-fluoroanilino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclobutyl-1-[2-(4-fluoroanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclobutyl-1-[2-(4-fluoroanilino)-2-oxoethyl]triazole-4-carboxylic acid is O=C(Cn1nnc(C(=O)O)c1C1CCC1)Nc1ccc(F)cc1.
What is the InChIKey of 5-cyclobutyl-1-[2-(4-fluoroanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is IQABUDDLLZLORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O3/c16-10-4-6-11(7-5-10)17-12(21)8-20-14(9-2-1-3-9)13(15(22)23)18-19-20/h4-7,9H,1-3,8H2,(H,17,21)(H,22,23).
What are the key properties of 5-cyclobutyl-1-[2-(4-fluoroanilino)-2-oxoethyl]triazole-4-carboxylic acid?
5-cyclobutyl-1-[2-(4-fluoroanilino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 318.31 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-1-[2-(4-fluoroanilino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 94935481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).