ethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate

C22H22N4O4 — CID 90542475

IUPACethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1nc(C2CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H22N4O4/c1-2-30-21(28)17-10-6-7-11-18(17)23-19(27)14-25-22(29)26(16-8-4-3-5-9-16)20(24-25)15-12-13-15/h3-11,15H,2,12-14H2,1H3,(H,23,27)
InChIKeyCKCPZTNUGXKUHH-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.73
Rot. Bonds7

About ethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate

ethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate (PubChem CID 90542475) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is ethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate
PubChem CID90542475
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Nameethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1nc(C2CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H22N4O4/c1-2-30-21(28)17-10-6-7-11-18(17)23-19(27)14-25-22(29)26(16-8-4-3-5-9-16)20(24-25)15-12-13-15/h3-11,15H,2,12-14H2,1H3,(H,23,27)
InChIKeyCKCPZTNUGXKUHH-UHFFFAOYSA-N
XLogP2.73
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(2-fluorophenyl)acetamide
CID 90542463
2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 90542404
ethyl 2-[[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate
CID 121116875
2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 90542479
ethyl 2-[3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate
CID 110385962
ethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate
CID 16846967
ethyl 2-[(5-oxo-1-phenylpyrrolidine-2-carbonyl)amino]benzoate
CID 110428312
ethyl 2-[[2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetyl]amino]benzoate
CID 50843749
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995538
ethyl 2-[[2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate
CID 90495468
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetate
CID 71793801

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate (CID 90542475) is ethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1nc(C2CC2)n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate?
The InChIKey is CKCPZTNUGXKUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-2-30-21(28)17-10-6-7-11-18(17)23-19(27)14-25-22(29)26(16-8-4-3-5-9-16)20(24-25)15-12-13-15/h3-11,15H,2,12-14H2,1H3,(H,23,27).
What are the key properties of ethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate?
ethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate has a molecular weight of 406.44 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 90542475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).