1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone

C33H37N7O — CID 118716866

IUPAC1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1ccc(-c2nnc(N3CCN(C(=O)CN4CCN(c5ccccc5)CC4)CC3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C33H37N7O/c1-25-8-12-27(13-9-25)31-32(28-14-10-26(2)11-15-28)35-36-33(34-31)40-22-20-39(21-23-40)30(41)24-37-16-18-38(19-17-37)29-6-4-3-5-7-29/h3-15H,16-24H2,1-2H3
InChIKeySZVJHSMTIUEUST-UHFFFAOYSA-N
MW547.71 g/mol
LogP4.29
Rot. Bonds6

About 1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone

1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 118716866) has the molecular formula C33H37N7O and a molecular weight of 547.71 g/mol. Its IUPAC name is 1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone
PubChem CID118716866
Molecular FormulaC33H37N7O
Molecular Weight547.71 g/mol
Exact Mass547.31
IUPAC Name1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1ccc(-c2nnc(N3CCN(C(=O)CN4CCN(c5ccccc5)CC4)CC3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C33H37N7O/c1-25-8-12-27(13-9-25)31-32(28-14-10-26(2)11-15-28)35-36-33(34-31)40-22-20-39(21-23-40)30(41)24-37-16-18-38(19-17-37)29-6-4-3-5-7-29/h3-15H,16-24H2,1-2H3
InChIKeySZVJHSMTIUEUST-UHFFFAOYSA-N
XLogP4.29
TPSA68.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.71
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 118716867
2-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 154830244
2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 90507503
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9348757
1-(4-phenylpiperazin-1-yl)-2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 154830256
2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile
CID 719503
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23831643
2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile;dihydrochloride
CID 2916737
2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1447304
2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 39950031
3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2265194
1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-2-piperidin-1-ylethanone
CID 2952093

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone (CID 118716866) is 1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone is Cc1ccc(-c2nnc(N3CCN(C(=O)CN4CCN(c5ccccc5)CC4)CC3)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is SZVJHSMTIUEUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O/c1-25-8-12-27(13-9-25)31-32(28-14-10-26(2)11-15-28)35-36-33(34-31)40-22-20-39(21-23-40)30(41)24-37-16-18-38(19-17-37)29-6-4-3-5-7-29/h3-15H,16-24H2,1-2H3.
What are the key properties of 1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone?
1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 547.71 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 118716866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).