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

C23H23N5O4 — CID 135902301

IUPACbutyl 4-[[2-[(6S)-5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)Nc3nc(-c4ccccc4)nn32)cc1
InChIInChI=1S/C23H23N5O4/c1-2-3-13-32-22(31)16-9-11-17(12-10-16)24-19(29)14-18-21(30)26-23-25-20(27-28(18)23)15-7-5-4-6-8-15/h4-12,18H,2-3,13-14H2,1H3,(H,24,29)(H,25,26,27,30)/t18-/m0/s1
InChIKeyLUKPCZNJYLNKND-SFHVURJKSA-N
MW433.47 g/mol
LogP3.42
Rot. Bonds8

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

butyl 4-[[2-[(6S)-5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate (PubChem CID 135902301) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is butyl 4-[[2-[(6S)-5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[(6S)-5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate
PubChem CID135902301
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Namebutyl 4-[[2-[(6S)-5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)Nc3nc(-c4ccccc4)nn32)cc1
InChIInChI=1S/C23H23N5O4/c1-2-3-13-32-22(31)16-9-11-17(12-10-16)24-19(29)14-18-21(30)26-23-25-20(27-28(18)23)15-7-5-4-6-8-15/h4-12,18H,2-3,13-14H2,1H3,(H,24,29)(H,25,26,27,30)/t18-/m0/s1
InChIKeyLUKPCZNJYLNKND-SFHVURJKSA-N
XLogP3.42
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
N-(4-acetamidophenyl)-2-(5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl)acetamide
CID 135649956
N-(4-fluorophenyl)-2-(5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl)acetamide
CID 135635975
2-[(6S)-5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 135902179
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-(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-acetylphenyl)-2-[(6R)-2-(4-chlorophenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
CID 135901994
N-(3-chloro-4-fluorophenyl)-2-[(6S)-5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
CID 135902735
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
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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[(6S)-5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate?
The IUPAC name of 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) is butyl 4-[[2-[(6S)-5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[(6S)-5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[(6S)-5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)Nc3nc(-c4ccccc4)nn32)cc1.
What is the InChIKey of butyl 4-[[2-[(6S)-5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate?
The InChIKey is LUKPCZNJYLNKND-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-2-3-13-32-22(31)16-9-11-17(12-10-16)24-19(29)14-18-21(30)26-23-25-20(27-28(18)23)15-7-5-4-6-8-15/h4-12,18H,2-3,13-14H2,1H3,(H,24,29)(H,25,26,27,30)/t18-/m0/s1.
What are the key properties of butyl 4-[[2-[(6S)-5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate?
butyl 4-[[2-[(6S)-5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate has a molecular weight of 433.47 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[(6S)-5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetyl]amino]benzoate is sourced from PubChem (CID 135902301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).