[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone

C28H26N6O — CID 15989785

IUPAC[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
SMILESCc1ccc(C)c(N2CCN(c3nc4ccc(C(=O)c5ccccc5)cc4n4cnnc34)CC2)c1
InChIInChI=1S/C28H26N6O/c1-19-8-9-20(2)24(16-19)32-12-14-33(15-13-32)27-28-31-29-18-34(28)25-17-22(10-11-23(25)30-27)26(35)21-6-4-3-5-7-21/h3-11,16-18H,12-15H2,1-2H3
InChIKeyYJIUBPDXZQMZHS-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.45
Rot. Bonds4

About [4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone

[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone (PubChem CID 15989785) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is [4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
PubChem CID15989785
Molecular FormulaC28H26N6O
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC Name[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
SMILESCc1ccc(C)c(N2CCN(c3nc4ccc(C(=O)c5ccccc5)cc4n4cnnc34)CC2)c1
InChIInChI=1S/C28H26N6O/c1-19-8-9-20(2)24(16-19)32-12-14-33(15-13-32)27-28-31-29-18-34(28)25-17-22(10-11-23(25)30-27)26(35)21-6-4-3-5-7-21/h3-11,16-18H,12-15H2,1-2H3
InChIKeyYJIUBPDXZQMZHS-UHFFFAOYSA-N
XLogP4.45
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(2-methoxyphenyl)piperazin-1-yl]-8-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 20880232
phenyl-[4-(propylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanone
CID 20921326
[1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
CID 23004432
[4-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
CID 22431463
[4-(4-chloro-2-methoxy-5-methylanilino)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
CID 20921307
8-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 20880203
[9-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone;hydrochloride
CID 126851124
3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid
CID 53214082
4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 7304641
N-ethyl-4-methyl-N-pyridin-2-yl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 123187729
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-phenylethanone
CID 113075441
8-chloro-4-(4-cyclohexylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 22431422

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
The IUPAC name of [4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone (CID 15989785) is [4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
The canonical SMILES for [4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone is Cc1ccc(C)c(N2CCN(c3nc4ccc(C(=O)c5ccccc5)cc4n4cnnc34)CC2)c1.
What is the InChIKey of [4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
The InChIKey is YJIUBPDXZQMZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O/c1-19-8-9-20(2)24(16-19)32-12-14-33(15-13-32)27-28-31-29-18-34(28)25-17-22(10-11-23(25)30-27)26(35)21-6-4-3-5-7-21/h3-11,16-18H,12-15H2,1-2H3.
What are the key properties of [4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone has a molecular weight of 462.56 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone is sourced from PubChem (CID 15989785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).