2-[4-(8-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)phenyl]-2-methylpropanenitrile

C19H14BrN5 — CID 66803303

IUPAC2-[4-(8-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(-c2nnc3cnc4ccc(Br)cc4n23)cc1
InChIInChI=1S/C19H14BrN5/c1-19(2,11-21)13-5-3-12(4-6-13)18-24-23-17-10-22-15-8-7-14(20)9-16(15)25(17)18/h3-10H,1-2H3
InChIKeyYXMYTWUOYXRQRE-UHFFFAOYSA-N
MW392.26 g/mol
LogP4.51
Rot. Bonds2

About 2-[4-(8-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)phenyl]-2-methylpropanenitrile

2-[4-(8-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)phenyl]-2-methylpropanenitrile (PubChem CID 66803303) has the molecular formula C19H14BrN5 and a molecular weight of 392.26 g/mol. Its IUPAC name is 2-[4-(8-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(8-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)phenyl]-2-methylpropanenitrile
PubChem CID66803303
Molecular FormulaC19H14BrN5
Molecular Weight392.26 g/mol
Exact Mass391.04
IUPAC Name2-[4-(8-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(-c2nnc3cnc4ccc(Br)cc4n23)cc1
InChIInChI=1S/C19H14BrN5/c1-19(2,11-21)13-5-3-12(4-6-13)18-24-23-17-10-22-15-8-7-14(20)9-16(15)25(17)18/h3-10H,1-2H3
InChIKeyYXMYTWUOYXRQRE-UHFFFAOYSA-N
XLogP4.51
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(8-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)phenyl]-2-methylpropanenitrile (CID 66803303) is 2-[4-(8-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(8-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(8-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(-c2nnc3cnc4ccc(Br)cc4n23)cc1.
What is the InChIKey of 2-[4-(8-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)phenyl]-2-methylpropanenitrile?
The InChIKey is YXMYTWUOYXRQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN5/c1-19(2,11-21)13-5-3-12(4-6-13)18-24-23-17-10-22-15-8-7-14(20)9-16(15)25(17)18/h3-10H,1-2H3.
What are the key properties of 2-[4-(8-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)phenyl]-2-methylpropanenitrile?
2-[4-(8-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)phenyl]-2-methylpropanenitrile has a molecular weight of 392.26 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 66803303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).