2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid

C24H32N6O4 — CID 126578136

IUPAC2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid
SMILESCc1ccc(-c2cnnc(N3CCN(CC(=O)NC4CCC(OCC(=O)O)CC4)CC3)n2)cc1
InChIInChI=1S/C24H32N6O4/c1-17-2-4-18(5-3-17)21-14-25-28-24(27-21)30-12-10-29(11-13-30)15-22(31)26-19-6-8-20(9-7-19)34-16-23(32)33/h2-5,14,19-20H,6-13,15-16H2,1H3,(H,26,31)(H,32,33)
InChIKeyDTWFDDOCPUQRPT-UHFFFAOYSA-N
MW468.56 g/mol
LogP1.50
Rot. Bonds8

About 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid

2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid (PubChem CID 126578136) has the molecular formula C24H32N6O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid
PubChem CID126578136
Molecular FormulaC24H32N6O4
Molecular Weight468.56 g/mol
Exact Mass468.25
IUPAC Name2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid
SMILESCc1ccc(-c2cnnc(N3CCN(CC(=O)NC4CCC(OCC(=O)O)CC4)CC3)n2)cc1
InChIInChI=1S/C24H32N6O4/c1-17-2-4-18(5-3-17)21-14-25-28-24(27-21)30-12-10-29(11-13-30)15-22(31)26-19-6-8-20(9-7-19)34-16-23(32)33/h2-5,14,19-20H,6-13,15-16H2,1H3,(H,26,31)(H,32,33)
InChIKeyDTWFDDOCPUQRPT-UHFFFAOYSA-N
XLogP1.50
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid?
The IUPAC name of 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid (CID 126578136) is 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid.
What is the SMILES notation for 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid?
The canonical SMILES for 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid is Cc1ccc(-c2cnnc(N3CCN(CC(=O)NC4CCC(OCC(=O)O)CC4)CC3)n2)cc1.
What is the InChIKey of 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid?
The InChIKey is DTWFDDOCPUQRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4/c1-17-2-4-18(5-3-17)21-14-25-28-24(27-21)30-12-10-29(11-13-30)15-22(31)26-19-6-8-20(9-7-19)34-16-23(32)33/h2-5,14,19-20H,6-13,15-16H2,1H3,(H,26,31)(H,32,33).
What are the key properties of 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid?
2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid has a molecular weight of 468.56 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetic acid is sourced from PubChem (CID 126578136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).