methyl 4-[(8-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoate

C18H15N5O2 — CID 22431379

IUPACmethyl 4-[(8-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1
InChIInChI=1S/C18H15N5O2/c1-11-3-8-14-15(9-11)23-10-19-22-17(23)16(21-14)20-13-6-4-12(5-7-13)18(24)25-2/h3-10H,1-2H3,(H,20,21)
InChIKeyZIVFGFODOQBHKZ-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.12
Rot. Bonds3

About methyl 4-[(8-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoate

methyl 4-[(8-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoate (PubChem CID 22431379) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is methyl 4-[(8-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(8-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoate
PubChem CID22431379
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Namemethyl 4-[(8-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1
InChIInChI=1S/C18H15N5O2/c1-11-3-8-14-15(9-11)23-10-19-22-17(23)16(21-14)20-13-6-4-12(5-7-13)18(24)25-2/h3-10H,1-2H3,(H,20,21)
InChIKeyZIVFGFODOQBHKZ-UHFFFAOYSA-N
XLogP3.12
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(8-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoate?
The IUPAC name of methyl 4-[(8-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoate (CID 22431379) is methyl 4-[(8-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(8-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(8-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoate is COC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1.
What is the InChIKey of methyl 4-[(8-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoate?
The InChIKey is ZIVFGFODOQBHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c1-11-3-8-14-15(9-11)23-10-19-22-17(23)16(21-14)20-13-6-4-12(5-7-13)18(24)25-2/h3-10H,1-2H3,(H,20,21).
What are the key properties of methyl 4-[(8-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoate?
methyl 4-[(8-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoate has a molecular weight of 333.35 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(8-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]benzoate is sourced from PubChem (CID 22431379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).