diethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate

C17H19FN4O5 — CID 3242111

IUPACdiethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)Nc2ccc(C)c(F)c2)c1C(=O)OCC
InChIInChI=1S/C17H19FN4O5/c1-4-26-16(24)14-15(17(25)27-5-2)22(21-20-14)9-13(23)19-11-7-6-10(3)12(18)8-11/h6-8H,4-5,9H2,1-3H3,(H,19,23)
InChIKeyBGXQCNKKCQSBMP-UHFFFAOYSA-N
MW378.36 g/mol
LogP1.72
Rot. Bonds7

About diethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate

diethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 3242111) has the molecular formula C17H19FN4O5 and a molecular weight of 378.36 g/mol. Its IUPAC name is diethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
PubChem CID3242111
Molecular FormulaC17H19FN4O5
Molecular Weight378.36 g/mol
Exact Mass378.13
IUPAC Namediethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)Nc2ccc(C)c(F)c2)c1C(=O)OCC
InChIInChI=1S/C17H19FN4O5/c1-4-26-16(24)14-15(17(25)27-5-2)22(21-20-14)9-13(23)19-11-7-6-10(3)12(18)8-11/h6-8H,4-5,9H2,1-3H3,(H,19,23)
InChIKeyBGXQCNKKCQSBMP-UHFFFAOYSA-N
XLogP1.72
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (CID 3242111) is diethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is CCOC(=O)c1nnn(CC(=O)Nc2ccc(C)c(F)c2)c1C(=O)OCC.
What is the InChIKey of diethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The InChIKey is BGXQCNKKCQSBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O5/c1-4-26-16(24)14-15(17(25)27-5-2)22(21-20-14)9-13(23)19-11-7-6-10(3)12(18)8-11/h6-8H,4-5,9H2,1-3H3,(H,19,23).
What are the key properties of diethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
diethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 378.36 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 3242111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).