dimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate

C14H13FN4O5 — CID 4208435

IUPACdimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)Nc2cccc(F)c2)c1C(=O)OC
InChIInChI=1S/C14H13FN4O5/c1-23-13(21)11-12(14(22)24-2)19(18-17-11)7-10(20)16-9-5-3-4-8(15)6-9/h3-6H,7H2,1-2H3,(H,16,20)
InChIKeyLCWMPQKGAJJAKN-UHFFFAOYSA-N
MW336.28 g/mol
LogP0.63
Rot. Bonds5

About dimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate

dimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 4208435) has the molecular formula C14H13FN4O5 and a molecular weight of 336.28 g/mol. Its IUPAC name is dimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
PubChem CID4208435
Molecular FormulaC14H13FN4O5
Molecular Weight336.28 g/mol
Exact Mass336.09
IUPAC Namedimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)Nc2cccc(F)c2)c1C(=O)OC
InChIInChI=1S/C14H13FN4O5/c1-23-13(21)11-12(14(22)24-2)19(18-17-11)7-10(20)16-9-5-3-4-8(15)6-9/h3-6H,7H2,1-2H3,(H,16,20)
InChIKeyLCWMPQKGAJJAKN-UHFFFAOYSA-N
XLogP0.63
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 50.63
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
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
dimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 15994870
methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate
CID 4610938
2-(5-tert-butyltetrazol-1-yl)-N-(3-fluorophenyl)acetamide
CID 47256348
diethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 20852224
5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(3-fluorophenyl)triazole-4-carboxamide
CID 20853717
methyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-methylimidazole-4-carboxylate
CID 65171005
dimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate
CID 12005381
N-(5-fluoro-2-methylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366189
N-(3-fluorophenyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 115774438

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (CID 4208435) is dimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is COC(=O)c1nnn(CC(=O)Nc2cccc(F)c2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The InChIKey is LCWMPQKGAJJAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O5/c1-23-13(21)11-12(14(22)24-2)19(18-17-11)7-10(20)16-9-5-3-4-8(15)6-9/h3-6H,7H2,1-2H3,(H,16,20).
What are the key properties of dimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
dimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 336.28 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 4208435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).