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

C17H18FN5O6 — CID 15988255

IUPACdiethyl 1-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)NC(=O)Nc2ccccc2F)c1C(=O)OCC
InChIInChI=1S/C17H18FN5O6/c1-3-28-15(25)13-14(16(26)29-4-2)23(22-21-13)9-12(24)20-17(27)19-11-8-6-5-7-10(11)18/h5-8H,3-4,9H2,1-2H3,(H2,19,20,24,27)
InChIKeyVXFJZRZWCYOGJU-UHFFFAOYSA-N
MW407.36 g/mol
LogP1.12
Rot. Bonds7

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

diethyl 1-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 15988255) has the molecular formula C17H18FN5O6 and a molecular weight of 407.36 g/mol. Its IUPAC name is diethyl 1-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate
PubChem CID15988255
Molecular FormulaC17H18FN5O6
Molecular Weight407.36 g/mol
Exact Mass407.12
IUPAC Namediethyl 1-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)NC(=O)Nc2ccccc2F)c1C(=O)OCC
InChIInChI=1S/C17H18FN5O6/c1-3-28-15(25)13-14(16(26)29-4-2)23(22-21-13)9-12(24)20-17(27)19-11-8-6-5-7-10(11)18/h5-8H,3-4,9H2,1-2H3,(H2,19,20,24,27)
InChIKeyVXFJZRZWCYOGJU-UHFFFAOYSA-N
XLogP1.12
TPSA141.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

diethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 20852224
dimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate
CID 12005381
diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate
CID 4232507
diethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 6619290
dimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 15994870
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 4-methylbenzoate
CID 7971704
dimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 20852202
diethyl 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 20852227
N-[(2-fluorophenyl)carbamoyl]-2-piperidin-1-ylacetamide
CID 8894654
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 8572691
N-[(2-fluorophenyl)carbamoyl]-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
CID 8626817
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7720946

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate (CID 15988255) is diethyl 1-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate is CCOC(=O)c1nnn(CC(=O)NC(=O)Nc2ccccc2F)c1C(=O)OCC.
What is the InChIKey of diethyl 1-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate?
The InChIKey is VXFJZRZWCYOGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O6/c1-3-28-15(25)13-14(16(26)29-4-2)23(22-21-13)9-12(24)20-17(27)19-11-8-6-5-7-10(11)18/h5-8H,3-4,9H2,1-2H3,(H2,19,20,24,27).
What are the key properties of diethyl 1-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate?
diethyl 1-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 407.36 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 15988255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).