1-[2-(2,6-difluoro-3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid

C12H10F2N4O3 — CID 82803193

IUPAC1-[2-(2,6-difluoro-3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)Cn2cc(C(=O)O)nn2)c1F
InChIInChI=1S/C12H10F2N4O3/c1-6-2-3-7(13)11(10(6)14)15-9(19)5-18-4-8(12(20)21)16-17-18/h2-4H,5H2,1H3,(H,15,19)(H,20,21)
InChIKeyFUBORAMZGRMEFD-UHFFFAOYSA-N
MW296.23 g/mol
LogP1.20
Rot. Bonds4

About 1-[2-(2,6-difluoro-3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid

1-[2-(2,6-difluoro-3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 82803193) has the molecular formula C12H10F2N4O3 and a molecular weight of 296.23 g/mol. Its IUPAC name is 1-[2-(2,6-difluoro-3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,6-difluoro-3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID82803193
Molecular FormulaC12H10F2N4O3
Molecular Weight296.23 g/mol
Exact Mass296.07
IUPAC Name1-[2-(2,6-difluoro-3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)Cn2cc(C(=O)O)nn2)c1F
InChIInChI=1S/C12H10F2N4O3/c1-6-2-3-7(13)11(10(6)14)15-9(19)5-18-4-8(12(20)21)16-17-18/h2-4H,5H2,1H3,(H,15,19)(H,20,21)
InChIKeyFUBORAMZGRMEFD-UHFFFAOYSA-N
XLogP1.20
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-aminoethyl)-N-(2,6-difluoro-3-methylphenyl)triazole-4-carboxamide
CID 82818182
1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 62060883
1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 66289937
1-[2-oxo-2-(pyridin-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 66288893
1-[2-(2-aminoanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 66289742
N-(2,6-difluoro-3-methylphenyl)propanamide
CID 82820072
1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 62059422
1-[2-[4-(2-hydroxyethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289113
1-[2-[(1-ethylpyrazol-4-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66287862
2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288769
N-(2,6-difluorophenyl)-2-[4-(hydroxymethyl)triazol-1-yl]acetamide
CID 62399594
1-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 66290982

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluoro-3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,6-difluoro-3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid (CID 82803193) is 1-[2-(2,6-difluoro-3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,6-difluoro-3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,6-difluoro-3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid is Cc1ccc(F)c(NC(=O)Cn2cc(C(=O)O)nn2)c1F.
What is the InChIKey of 1-[2-(2,6-difluoro-3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is FUBORAMZGRMEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4O3/c1-6-2-3-7(13)11(10(6)14)15-9(19)5-18-4-8(12(20)21)16-17-18/h2-4H,5H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 1-[2-(2,6-difluoro-3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-(2,6-difluoro-3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 296.23 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluoro-3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82803193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).