3-(4-bromophenyl)-5-(3,5-dimethylpiperazin-1-yl)-6-phenyl-1,2,4-triazine

C21H22BrN5 — CID 6414449

IUPAC3-(4-bromophenyl)-5-(3,5-dimethylpiperazin-1-yl)-6-phenyl-1,2,4-triazine
SMILESCC1CN(c2nc(-c3ccc(Br)cc3)nnc2-c2ccccc2)CC(C)N1
InChIInChI=1S/C21H22BrN5/c1-14-12-27(13-15(2)23-14)21-19(16-6-4-3-5-7-16)25-26-20(24-21)17-8-10-18(22)11-9-17/h3-11,14-15,23H,12-13H2,1-2H3
InChIKeyDGSLNAYNGJCLCL-UHFFFAOYSA-N
MW424.35 g/mol
LogP4.15
Rot. Bonds3

About 3-(4-bromophenyl)-5-(3,5-dimethylpiperazin-1-yl)-6-phenyl-1,2,4-triazine

3-(4-bromophenyl)-5-(3,5-dimethylpiperazin-1-yl)-6-phenyl-1,2,4-triazine (PubChem CID 6414449) has the molecular formula C21H22BrN5 and a molecular weight of 424.35 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(3,5-dimethylpiperazin-1-yl)-6-phenyl-1,2,4-triazine.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(3,5-dimethylpiperazin-1-yl)-6-phenyl-1,2,4-triazine
PubChem CID6414449
Molecular FormulaC21H22BrN5
Molecular Weight424.35 g/mol
Exact Mass423.11
IUPAC Name3-(4-bromophenyl)-5-(3,5-dimethylpiperazin-1-yl)-6-phenyl-1,2,4-triazine
SMILESCC1CN(c2nc(-c3ccc(Br)cc3)nnc2-c2ccccc2)CC(C)N1
InChIInChI=1S/C21H22BrN5/c1-14-12-27(13-15(2)23-14)21-19(16-6-4-3-5-7-16)25-26-20(24-21)17-8-10-18(22)11-9-17/h3-11,14-15,23H,12-13H2,1-2H3
InChIKeyDGSLNAYNGJCLCL-UHFFFAOYSA-N
XLogP4.15
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-(3,5-dimethylpiperazin-1-yl)-6-phenyl-1,2,4-triazine?
The IUPAC name of 3-(4-bromophenyl)-5-(3,5-dimethylpiperazin-1-yl)-6-phenyl-1,2,4-triazine (CID 6414449) is 3-(4-bromophenyl)-5-(3,5-dimethylpiperazin-1-yl)-6-phenyl-1,2,4-triazine.
What is the SMILES notation for 3-(4-bromophenyl)-5-(3,5-dimethylpiperazin-1-yl)-6-phenyl-1,2,4-triazine?
The canonical SMILES for 3-(4-bromophenyl)-5-(3,5-dimethylpiperazin-1-yl)-6-phenyl-1,2,4-triazine is CC1CN(c2nc(-c3ccc(Br)cc3)nnc2-c2ccccc2)CC(C)N1.
What is the InChIKey of 3-(4-bromophenyl)-5-(3,5-dimethylpiperazin-1-yl)-6-phenyl-1,2,4-triazine?
The InChIKey is DGSLNAYNGJCLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5/c1-14-12-27(13-15(2)23-14)21-19(16-6-4-3-5-7-16)25-26-20(24-21)17-8-10-18(22)11-9-17/h3-11,14-15,23H,12-13H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-5-(3,5-dimethylpiperazin-1-yl)-6-phenyl-1,2,4-triazine?
3-(4-bromophenyl)-5-(3,5-dimethylpiperazin-1-yl)-6-phenyl-1,2,4-triazine has a molecular weight of 424.35 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(3,5-dimethylpiperazin-1-yl)-6-phenyl-1,2,4-triazine is sourced from PubChem (CID 6414449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).