1-(2-chlorophenyl)-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoxaline

C22H23ClN6 — CID 71153201

IUPAC1-(2-chlorophenyl)-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1nc2ccc(CN3CCN(C)CC3)cc2n2c(-c3ccccc3Cl)nnc12
InChIInChI=1S/C22H23ClN6/c1-15-21-25-26-22(17-5-3-4-6-18(17)23)29(21)20-13-16(7-8-19(20)24-15)14-28-11-9-27(2)10-12-28/h3-8,13H,9-12,14H2,1-2H3
InChIKeyQINZPNYWORORJH-UHFFFAOYSA-N
MW406.92 g/mol
LogP3.65
Rot. Bonds3

About 1-(2-chlorophenyl)-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoxaline

1-(2-chlorophenyl)-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 71153201) has the molecular formula C22H23ClN6 and a molecular weight of 406.92 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID71153201
Molecular FormulaC22H23ClN6
Molecular Weight406.92 g/mol
Exact Mass406.17
IUPAC Name1-(2-chlorophenyl)-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1nc2ccc(CN3CCN(C)CC3)cc2n2c(-c3ccccc3Cl)nnc12
InChIInChI=1S/C22H23ClN6/c1-15-21-25-26-22(17-5-3-4-6-18(17)23)29(21)20-13-16(7-8-19(20)24-15)14-28-11-9-27(2)10-12-28/h3-8,13H,9-12,14H2,1-2H3
InChIKeyQINZPNYWORORJH-UHFFFAOYSA-N
XLogP3.65
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 1-(2-chlorophenyl)-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoxaline (CID 71153201) is 1-(2-chlorophenyl)-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 1-(2-chlorophenyl)-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 1-(2-chlorophenyl)-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoxaline is Cc1nc2ccc(CN3CCN(C)CC3)cc2n2c(-c3ccccc3Cl)nnc12.
What is the InChIKey of 1-(2-chlorophenyl)-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is QINZPNYWORORJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6/c1-15-21-25-26-22(17-5-3-4-6-18(17)23)29(21)20-13-16(7-8-19(20)24-15)14-28-11-9-27(2)10-12-28/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoxaline?
1-(2-chlorophenyl)-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 406.92 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 71153201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).