N-(4-bromo-3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

C16H12BrN5 — CID 1253414

IUPACN-(4-bromo-3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
SMILESCc1cc(Nc2nc3ccccc3n3cnnc23)ccc1Br
InChIInChI=1S/C16H12BrN5/c1-10-8-11(6-7-12(10)17)19-15-16-21-18-9-22(16)14-5-3-2-4-13(14)20-15/h2-9H,1H3,(H,19,20)
InChIKeyKXJIESQHFFIMTJ-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.09
Rot. Bonds2

About N-(4-bromo-3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

N-(4-bromo-3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine (PubChem CID 1253414) has the molecular formula C16H12BrN5 and a molecular weight of 354.21 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
PubChem CID1253414
Molecular FormulaC16H12BrN5
Molecular Weight354.21 g/mol
Exact Mass353.03
IUPAC NameN-(4-bromo-3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
SMILESCc1cc(Nc2nc3ccccc3n3cnnc23)ccc1Br
InChIInChI=1S/C16H12BrN5/c1-10-8-11(6-7-12(10)17)19-15-16-21-18-9-22(16)14-5-3-2-4-13(14)20-15/h2-9H,1H3,(H,19,20)
InChIKeyKXJIESQHFFIMTJ-UHFFFAOYSA-N
XLogP4.09
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
The IUPAC name of N-(4-bromo-3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine (CID 1253414) is N-(4-bromo-3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine is Cc1cc(Nc2nc3ccccc3n3cnnc23)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
The InChIKey is KXJIESQHFFIMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5/c1-10-8-11(6-7-12(10)17)19-15-16-21-18-9-22(16)14-5-3-2-4-13(14)20-15/h2-9H,1H3,(H,19,20).
What are the key properties of N-(4-bromo-3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
N-(4-bromo-3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine has a molecular weight of 354.21 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine is sourced from PubChem (CID 1253414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).