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

C16H16F2N4O5 — CID 20852224

IUPACdiethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)Nc2ccc(F)cc2F)c1C(=O)OCC
InChIInChI=1S/C16H16F2N4O5/c1-3-26-15(24)13-14(16(25)27-4-2)22(21-20-13)8-12(23)19-11-6-5-9(17)7-10(11)18/h5-7H,3-4,8H2,1-2H3,(H,19,23)
InChIKeyNXVBERFREBWVKL-UHFFFAOYSA-N
MW382.32 g/mol
LogP1.55
Rot. Bonds7

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

diethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 20852224) has the molecular formula C16H16F2N4O5 and a molecular weight of 382.32 g/mol. Its IUPAC name is diethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
PubChem CID20852224
Molecular FormulaC16H16F2N4O5
Molecular Weight382.32 g/mol
Exact Mass382.11
IUPAC Namediethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)Nc2ccc(F)cc2F)c1C(=O)OCC
InChIInChI=1S/C16H16F2N4O5/c1-3-26-15(24)13-14(16(25)27-4-2)22(21-20-13)8-12(23)19-11-6-5-9(17)7-10(11)18/h5-7H,3-4,8H2,1-2H3,(H,19,23)
InChIKeyNXVBERFREBWVKL-UHFFFAOYSA-N
XLogP1.55
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 20852202
diethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 6619290
diethyl 1-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate
CID 15988255
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
diethyl 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 20852227
dimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 4208435
N-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53365974
N-(2,4-difluorophenyl)-2-(2,5-dimethylpyrrol-1-yl)acetamide
CID 110688890
ethyl 4-[(2,4-difluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43954005
N-(2,4-difluorophenyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 1080294
dimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 15994870

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (CID 20852224) is diethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is CCOC(=O)c1nnn(CC(=O)Nc2ccc(F)cc2F)c1C(=O)OCC.
What is the InChIKey of diethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The InChIKey is NXVBERFREBWVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O5/c1-3-26-15(24)13-14(16(25)27-4-2)22(21-20-13)8-12(23)19-11-6-5-9(17)7-10(11)18/h5-7H,3-4,8H2,1-2H3,(H,19,23).
What are the key properties of diethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
diethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 382.32 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 20852224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).