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

C26H22N6O — CID 15989801

IUPACphenyl-[4-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanone
SMILESO=C(c1ccccc1)c1ccc2nc(N3CCN(c4ccccc4)CC3)c3nncn3c2c1
InChIInChI=1S/C26H22N6O/c33-24(19-7-3-1-4-8-19)20-11-12-22-23(17-20)32-18-27-29-26(32)25(28-22)31-15-13-30(14-16-31)21-9-5-2-6-10-21/h1-12,17-18H,13-16H2
InChIKeyQKJMAFHQTOCEIJ-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.84
Rot. Bonds4

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

phenyl-[4-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanone (PubChem CID 15989801) has the molecular formula C26H22N6O and a molecular weight of 434.50 g/mol. Its IUPAC name is phenyl-[4-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanone
PubChem CID15989801
Molecular FormulaC26H22N6O
Molecular Weight434.50 g/mol
Exact Mass434.19
IUPAC Namephenyl-[4-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanone
SMILESO=C(c1ccccc1)c1ccc2nc(N3CCN(c4ccccc4)CC3)c3nncn3c2c1
InChIInChI=1S/C26H22N6O/c33-24(19-7-3-1-4-8-19)20-11-12-22-23(17-20)32-18-27-29-26(32)25(28-22)31-15-13-30(14-16-31)21-9-5-2-6-10-21/h1-12,17-18H,13-16H2
InChIKeyQKJMAFHQTOCEIJ-UHFFFAOYSA-N
XLogP3.84
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanone?
The IUPAC name of phenyl-[4-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanone (CID 15989801) is phenyl-[4-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanone.
What is the SMILES notation for phenyl-[4-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanone?
The canonical SMILES for phenyl-[4-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanone is O=C(c1ccccc1)c1ccc2nc(N3CCN(c4ccccc4)CC3)c3nncn3c2c1.
What is the InChIKey of phenyl-[4-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanone?
The InChIKey is QKJMAFHQTOCEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O/c33-24(19-7-3-1-4-8-19)20-11-12-22-23(17-20)32-18-27-29-26(32)25(28-22)31-15-13-30(14-16-31)21-9-5-2-6-10-21/h1-12,17-18H,13-16H2.
What are the key properties of phenyl-[4-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanone?
phenyl-[4-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanone has a molecular weight of 434.50 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanone is sourced from PubChem (CID 15989801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).