ethyl 4-[[2-[(6S)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate

C22H21N5O4 — CID 135902103

IUPACethyl 4-[[2-[(6S)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)Nc3nc(-c4ccc(C)cc4)nn32)cc1
InChIInChI=1S/C22H21N5O4/c1-3-31-21(30)15-8-10-16(11-9-15)23-18(28)12-17-20(29)25-22-24-19(26-27(17)22)14-6-4-13(2)5-7-14/h4-11,17H,3,12H2,1-2H3,(H,23,28)(H,24,25,26,29)/t17-/m0/s1
InChIKeyVRHFFDODGMNAGK-KRWDZBQOSA-N
MW419.44 g/mol
LogP2.95
Rot. Bonds6

About ethyl 4-[[2-[(6S)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(6S)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate (PubChem CID 135902103) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is ethyl 4-[[2-[(6S)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(6S)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate
PubChem CID135902103
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Nameethyl 4-[[2-[(6S)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)Nc3nc(-c4ccc(C)cc4)nn32)cc1
InChIInChI=1S/C22H21N5O4/c1-3-31-21(30)15-8-10-16(11-9-15)23-18(28)12-17-20(29)25-22-24-19(26-27(17)22)14-6-4-13(2)5-7-14/h4-11,17H,3,12H2,1-2H3,(H,23,28)(H,24,25,26,29)/t17-/m0/s1
InChIKeyVRHFFDODGMNAGK-KRWDZBQOSA-N
XLogP2.95
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[(6S)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

butyl 4-[[2-[(6S)-5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate
CID 135902301
2-[(6R)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 135898465
N-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
CID 135629444
N-(3,4-dichlorophenyl)-2-[(6R)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
CID 135902881
N-(3,4-dichlorophenyl)-2-[(6S)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
CID 135902882
N-(3,4-difluorophenyl)-2-[2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
CID 135993921
N-(4-acetylphenyl)-2-[(6R)-2-(4-methoxyphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
CID 135950728
N-(4-acetylphenyl)-2-[(6S)-2-(4-methoxyphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
CID 135950729
N-(4-fluorophenyl)-2-[(6S)-2-(4-methoxyphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
CID 135902818
N-(4-acetamidophenyl)-2-(5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl)acetamide
CID 135649956
2-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 135650049
N-(4-fluorophenyl)-2-(5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl)acetamide
CID 135635975

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(6S)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(6S)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate (CID 135902103) is ethyl 4-[[2-[(6S)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(6S)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(6S)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)Nc3nc(-c4ccc(C)cc4)nn32)cc1.
What is the InChIKey of ethyl 4-[[2-[(6S)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate?
The InChIKey is VRHFFDODGMNAGK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-3-31-21(30)15-8-10-16(11-9-15)23-18(28)12-17-20(29)25-22-24-19(26-27(17)22)14-6-4-13(2)5-7-14/h4-11,17H,3,12H2,1-2H3,(H,23,28)(H,24,25,26,29)/t17-/m0/s1.
What are the key properties of ethyl 4-[[2-[(6S)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(6S)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate has a molecular weight of 419.44 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(6S)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate is sourced from PubChem (CID 135902103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).