4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxaline

C21H22N6 — CID 92512556

IUPAC4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1ccc(N2CCN(c3nc4ccccc4n4cnnc34)C[C@H]2C)cc1
InChIInChI=1S/C21H22N6/c1-15-7-9-17(10-8-15)26-12-11-25(13-16(26)2)20-21-24-22-14-27(21)19-6-4-3-5-18(19)23-20/h3-10,14,16H,11-13H2,1-2H3/t16-/m1/s1
InChIKeyVCPSNWLIJMGMJB-MRXNPFEDSA-N
MW358.45 g/mol
LogP3.30
Rot. Bonds2

About 4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxaline

4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 92512556) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID92512556
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1ccc(N2CCN(c3nc4ccccc4n4cnnc34)C[C@H]2C)cc1
InChIInChI=1S/C21H22N6/c1-15-7-9-17(10-8-15)26-12-11-25(13-16(26)2)20-21-24-22-14-27(21)19-6-4-3-5-18(19)23-20/h3-10,14,16H,11-13H2,1-2H3/t16-/m1/s1
InChIKeyVCPSNWLIJMGMJB-MRXNPFEDSA-N
XLogP3.30
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxaline with MolForge

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Related Compounds

4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 7304641
4-[4-(2-methoxyphenyl)piperazin-1-yl]-8-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 20880232
1-benzyl-4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]phthalazine
CID 137497160
4-(3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 5307993
[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
CID 15989785
4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine
CID 27290260
N-(2-phenylethyl)-1-([1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperidine-4-carboxamide
CID 22432514
1-methyl-4-[(3R)-3-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxaline
CID 899502
N,N-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 102059594
4-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 6460812
N-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 6622885
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-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxaline (CID 92512556) is 4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxaline is Cc1ccc(N2CCN(c3nc4ccccc4n4cnnc34)C[C@H]2C)cc1.
What is the InChIKey of 4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is VCPSNWLIJMGMJB-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N6/c1-15-7-9-17(10-8-15)26-12-11-25(13-16(26)2)20-21-24-22-14-27(21)19-6-4-3-5-18(19)23-20/h3-10,14,16H,11-13H2,1-2H3/t16-/m1/s1.
What are the key properties of 4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxaline?
4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 358.45 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 92512556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).