1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid

C12H11FN4O3 — CID 62059422

IUPAC1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NCc1ccc(F)cc1
InChIInChI=1S/C12H11FN4O3/c13-9-3-1-8(2-4-9)5-14-11(18)7-17-6-10(12(19)20)15-16-17/h1-4,6H,5,7H2,(H,14,18)(H,19,20)
InChIKeyGONNFYGMSOTRTC-UHFFFAOYSA-N
MW278.24 g/mol
LogP0.43
Rot. Bonds5

About 1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 62059422) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is 1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID62059422
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NCc1ccc(F)cc1
InChIInChI=1S/C12H11FN4O3/c13-9-3-1-8(2-4-9)5-14-11(18)7-17-6-10(12(19)20)15-16-17/h1-4,6H,5,7H2,(H,14,18)(H,19,20)
InChIKeyGONNFYGMSOTRTC-UHFFFAOYSA-N
XLogP0.43
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289938
1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290374
2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 63999342
1-[2-[(1-methylpyrazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 82874220
1-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289559
N-[(4-fluorophenyl)methyl]-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]acetamide
CID 100830961
1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288508
2-(4-bromo-3-methylpyrazol-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 19517093
1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 106041563
1-[2-oxo-2-(2-sulfamoylethylamino)ethyl]triazole-4-carboxylic acid
CID 66288282
1-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]triazole-4-carboxylic acid
CID 66290153
1-[2-(4-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid
CID 56771392

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid (CID 62059422) is 1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)nn1)NCc1ccc(F)cc1.
What is the InChIKey of 1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is GONNFYGMSOTRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c13-9-3-1-8(2-4-9)5-14-11(18)7-17-6-10(12(19)20)15-16-17/h1-4,6H,5,7H2,(H,14,18)(H,19,20).
What are the key properties of 1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 278.24 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62059422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).