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

C33H37N7O3 — CID 54613114

IUPAC1-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone
SMILESCOc1ccc(-c2nnc(N3CCN(C(=O)CN4CCN(c5ccccc5)CC4)CC3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H37N7O3/c1-42-28-12-8-25(9-13-28)31-32(26-10-14-29(43-2)15-11-26)35-36-33(34-31)40-22-20-39(21-23-40)30(41)24-37-16-18-38(19-17-37)27-6-4-3-5-7-27/h3-15H,16-24H2,1-2H3
InChIKeyZWLWZUGHMCTDGR-UHFFFAOYSA-N
MW579.71 g/mol
LogP3.69
Rot. Bonds8

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

1-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 54613114) has the molecular formula C33H37N7O3 and a molecular weight of 579.71 g/mol. Its IUPAC name is 1-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone
PubChem CID54613114
Molecular FormulaC33H37N7O3
Molecular Weight579.71 g/mol
Exact Mass579.30
IUPAC Name1-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone
SMILESCOc1ccc(-c2nnc(N3CCN(C(=O)CN4CCN(c5ccccc5)CC4)CC3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H37N7O3/c1-42-28-12-8-25(9-13-28)31-32(26-10-14-29(43-2)15-11-26)35-36-33(34-31)40-22-20-39(21-23-40)30(41)24-37-16-18-38(19-17-37)27-6-4-3-5-7-27/h3-15H,16-24H2,1-2H3
InChIKeyZWLWZUGHMCTDGR-UHFFFAOYSA-N
XLogP3.69
TPSA87.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.71
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5,6-bis(4-methoxyphenyl)-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-methoxyphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone (CID 54613114) is 1-[4-[5,6-bis(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone is COc1ccc(-c2nnc(N3CCN(C(=O)CN4CCN(c5ccccc5)CC4)CC3)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is ZWLWZUGHMCTDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O3/c1-42-28-12-8-25(9-13-28)31-32(26-10-14-29(43-2)15-11-26)35-36-33(34-31)40-22-20-39(21-23-40)30(41)24-37-16-18-38(19-17-37)27-6-4-3-5-7-27/h3-15H,16-24H2,1-2H3.
What are the key properties of 1-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone?
1-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 579.71 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 54613114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).