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

C34H39N7O2 — CID 118716867

IUPAC1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(CC(=O)N2CCN(c3nnc(-c4ccc(C)cc4)c(-c4ccc(C)cc4)n3)CC2)CC1
InChIInChI=1S/C34H39N7O2/c1-25-8-12-27(13-9-25)32-33(28-14-10-26(2)11-15-28)36-37-34(35-32)41-22-20-40(21-23-41)31(42)24-38-16-18-39(19-17-38)29-6-4-5-7-30(29)43-3/h4-15H,16-24H2,1-3H3
InChIKeySCXQWALKJQSRCK-UHFFFAOYSA-N
MW577.73 g/mol
LogP4.30
Rot. Bonds7

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

1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 118716867) has the molecular formula C34H39N7O2 and a molecular weight of 577.73 g/mol. Its IUPAC name is 1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID118716867
Molecular FormulaC34H39N7O2
Molecular Weight577.73 g/mol
Exact Mass577.32
IUPAC Name1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(CC(=O)N2CCN(c3nnc(-c4ccc(C)cc4)c(-c4ccc(C)cc4)n3)CC2)CC1
InChIInChI=1S/C34H39N7O2/c1-25-8-12-27(13-9-25)32-33(28-14-10-26(2)11-15-28)36-37-34(35-32)41-22-20-40(21-23-41)31(42)24-38-16-18-39(19-17-38)29-6-4-5-7-30(29)43-3/h4-15H,16-24H2,1-3H3
InChIKeySCXQWALKJQSRCK-UHFFFAOYSA-N
XLogP4.30
TPSA77.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.73
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 118716866
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41337436
2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 17428471
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 1208587
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 2364730
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one
CID 51046856
1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]piperidine-3-carboxamide
CID 78639794
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-pyrazin-2-yloxypiperidin-1-yl)ethanone
CID 46980907
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9335378
N-(3,5-dimethylphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 6457503
3-(2,5-dimethylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 27665246

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-(2-methoxyphenyl)piperazin-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-(2-methoxyphenyl)piperazin-1-yl]ethanone (CID 118716867) is 1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-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-(2-methoxyphenyl)piperazin-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-(2-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccccc1N1CCN(CC(=O)N2CCN(c3nnc(-c4ccc(C)cc4)c(-c4ccc(C)cc4)n3)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-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is SCXQWALKJQSRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O2/c1-25-8-12-27(13-9-25)32-33(28-14-10-26(2)11-15-28)36-37-34(35-32)41-22-20-40(21-23-41)31(42)24-38-16-18-39(19-17-38)29-6-4-5-7-30(29)43-3/h4-15H,16-24H2,1-3H3.
What are the key properties of 1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 577.73 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-(2-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 118716867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).