ethyl 1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylate

C16H20N4O3 — CID 3238495

IUPACethyl 1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)Nc2ccc(C(C)C)cc2)nn1
InChIInChI=1S/C16H20N4O3/c1-4-23-16(22)14-9-20(19-18-14)10-15(21)17-13-7-5-12(6-8-13)11(2)3/h5-9,11H,4,10H2,1-3H3,(H,17,21)
InChIKeyMMGPXYCIISKSDA-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.22
Rot. Bonds6

About ethyl 1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylate

ethyl 1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylate (PubChem CID 3238495) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylate
PubChem CID3238495
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Nameethyl 1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)Nc2ccc(C(C)C)cc2)nn1
InChIInChI=1S/C16H20N4O3/c1-4-23-16(22)14-9-20(19-18-14)10-15(21)17-13-7-5-12(6-8-13)11(2)3/h5-9,11H,4,10H2,1-3H3,(H,17,21)
InChIKeyMMGPXYCIISKSDA-UHFFFAOYSA-N
XLogP2.22
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate
CID 849722
methyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate
CID 12651401
ethyl 1-{[(4-ethylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxylate
CID 3237719
diethyl 1-{2-[(3-fluoro-4-methylphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4,5-dicarboxylate
CID 3242111
ethyl 1-(3-methylbenzyl)-1H-1,2,3-triazole-4-carboxylate
CID 849725
ethyl 1-(2,3,4,5,6-pentamethylbenzyl)-1H-1,2,3-triazole-4-carboxylate
CID 849739
diethyl 1-{2-[(4-methylphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4,5-dicarboxylate
CID 3244441
ethyl 1-{2-[(3-fluorophenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxylate
CID 6619469
ethyl 1-{2-[(3-chloro-2-methylphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxylate
CID 11957200
dimethyl 1-{1-[(4-ethylphenyl)amino]-1-oxobutan-2-yl}-1H-1,2,3-triazole-4,5-dicarboxylate
CID 15990545
Tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate
CID 155568284
[3-[(4-Ethoxycarbonyltriazol-1-yl)methyl]phenyl]boronic acid
CID 168278418

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylate (CID 3238495) is ethyl 1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylate is CCOC(=O)c1cn(CC(=O)Nc2ccc(C(C)C)cc2)nn1.
What is the InChIKey of ethyl 1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylate?
The InChIKey is MMGPXYCIISKSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-4-23-16(22)14-9-20(19-18-14)10-15(21)17-13-7-5-12(6-8-13)11(2)3/h5-9,11H,4,10H2,1-3H3,(H,17,21).
What are the key properties of ethyl 1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylate?
ethyl 1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 3238495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).