N-(3-bromophenyl)-2-(4-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide

C17H20BrN5O2 — CID 167998811

IUPACN-(3-bromophenyl)-2-(4-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
SMILESO=C(CN1C(=O)C2NN=CN2C2CCCCC21)Nc1cccc(Br)c1
InChIInChI=1S/C17H20BrN5O2/c18-11-4-3-5-12(8-11)20-15(24)9-22-13-6-1-2-7-14(13)23-10-19-21-16(23)17(22)25/h3-5,8,10,13-14,16,21H,1-2,6-7,9H2,(H,20,24)
InChIKeyLKUKPDZIKIWFPL-UHFFFAOYSA-N
MW406.28 g/mol
LogP1.72
Rot. Bonds3

About N-(3-bromophenyl)-2-(4-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide

N-(3-bromophenyl)-2-(4-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide (PubChem CID 167998811) has the molecular formula C17H20BrN5O2 and a molecular weight of 406.28 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-(4-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-(4-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
PubChem CID167998811
Molecular FormulaC17H20BrN5O2
Molecular Weight406.28 g/mol
Exact Mass405.08
IUPAC NameN-(3-bromophenyl)-2-(4-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
SMILESO=C(CN1C(=O)C2NN=CN2C2CCCCC21)Nc1cccc(Br)c1
InChIInChI=1S/C17H20BrN5O2/c18-11-4-3-5-12(8-11)20-15(24)9-22-13-6-1-2-7-14(13)23-10-19-21-16(23)17(22)25/h3-5,8,10,13-14,16,21H,1-2,6-7,9H2,(H,20,24)
InChIKeyLKUKPDZIKIWFPL-UHFFFAOYSA-N
XLogP1.72
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3-bromophenyl)-2-(4-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide with MolForge

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Related Compounds

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CID 75286879
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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-(4-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide?
The IUPAC name of N-(3-bromophenyl)-2-(4-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide (CID 167998811) is N-(3-bromophenyl)-2-(4-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-(4-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-(4-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide is O=C(CN1C(=O)C2NN=CN2C2CCCCC21)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-2-(4-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide?
The InChIKey is LKUKPDZIKIWFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O2/c18-11-4-3-5-12(8-11)20-15(24)9-22-13-6-1-2-7-14(13)23-10-19-21-16(23)17(22)25/h3-5,8,10,13-14,16,21H,1-2,6-7,9H2,(H,20,24).
What are the key properties of N-(3-bromophenyl)-2-(4-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide?
N-(3-bromophenyl)-2-(4-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide has a molecular weight of 406.28 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-(4-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide is sourced from PubChem (CID 167998811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).