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

C16H12ClN5 — CID 5295764

IUPACN-(3-chloro-4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
SMILESCc1ccc(Nc2nc3ccccc3n3cnnc23)cc1Cl
InChIInChI=1S/C16H12ClN5/c1-10-6-7-11(8-12(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)
InChIKeyKBPQGNZRNGHBIN-UHFFFAOYSA-N
MW309.76 g/mol
LogP3.98
Rot. Bonds2

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

N-(3-chloro-4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine (PubChem CID 5295764) has the molecular formula C16H12ClN5 and a molecular weight of 309.76 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
PubChem CID5295764
Molecular FormulaC16H12ClN5
Molecular Weight309.76 g/mol
Exact Mass309.08
IUPAC NameN-(3-chloro-4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
SMILESCc1ccc(Nc2nc3ccccc3n3cnnc23)cc1Cl
InChIInChI=1S/C16H12ClN5/c1-10-6-7-11(8-12(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)
InChIKeyKBPQGNZRNGHBIN-UHFFFAOYSA-N
XLogP3.98
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
The IUPAC name of N-(3-chloro-4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine (CID 5295764) is N-(3-chloro-4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine is Cc1ccc(Nc2nc3ccccc3n3cnnc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
The InChIKey is KBPQGNZRNGHBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5/c1-10-6-7-11(8-12(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-(3-chloro-4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
N-(3-chloro-4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine has a molecular weight of 309.76 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine is sourced from PubChem (CID 5295764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).