dimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate

C14H12F2N4O5 — CID 20852202

IUPACdimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)Nc2ccc(F)cc2F)c1C(=O)OC
InChIInChI=1S/C14H12F2N4O5/c1-24-13(22)11-12(14(23)25-2)20(19-18-11)6-10(21)17-9-4-3-7(15)5-8(9)16/h3-5H,6H2,1-2H3,(H,17,21)
InChIKeyMWTCQYQBQCAMRK-UHFFFAOYSA-N
MW354.27 g/mol
LogP0.77
Rot. Bonds5

About dimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate

dimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 20852202) has the molecular formula C14H12F2N4O5 and a molecular weight of 354.27 g/mol. Its IUPAC name is dimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
PubChem CID20852202
Molecular FormulaC14H12F2N4O5
Molecular Weight354.27 g/mol
Exact Mass354.08
IUPAC Namedimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)Nc2ccc(F)cc2F)c1C(=O)OC
InChIInChI=1S/C14H12F2N4O5/c1-24-13(22)11-12(14(23)25-2)20(19-18-11)6-10(21)17-9-4-3-7(15)5-8(9)16/h3-5H,6H2,1-2H3,(H,17,21)
InChIKeyMWTCQYQBQCAMRK-UHFFFAOYSA-N
XLogP0.77
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 20852224
dimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 4208435
dimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 15994870
dimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 4208144
dimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 50927884
1-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365971
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(2,4-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 53335365
N-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53365974
diethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 6619290
2-(3,5-dichloro-1,2,4-triazol-1-yl)-N-(2,4-difluorophenyl)acetamide
CID 9420821
N-(2,4-difluorophenyl)-2-(2,5-dimethylpyrrol-1-yl)acetamide
CID 110688890
dimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate
CID 12005381

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (CID 20852202) is dimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is COC(=O)c1nnn(CC(=O)Nc2ccc(F)cc2F)c1C(=O)OC.
What is the InChIKey of dimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The InChIKey is MWTCQYQBQCAMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N4O5/c1-24-13(22)11-12(14(23)25-2)20(19-18-11)6-10(21)17-9-4-3-7(15)5-8(9)16/h3-5H,6H2,1-2H3,(H,17,21).
What are the key properties of dimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
dimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 354.27 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 20852202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).