5-bromo-8-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrazine;8-(4-methylpiperazin-1-yl)-5-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrazine;palladium;thiophen-2-ylboronic acid;tetrakis(triphenylphosphane)

C100H94BBrN12O2P4PdS2 — CID 161132610

IUPAC5-bromo-8-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrazine;8-(4-methylpiperazin-1-yl)-5-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrazine;palladium;thiophen-2-ylboronic acid;tetrakis(triphenylphosphane)
SMILESCN1CCN(c2ncc(-c3cccs3)n3ncnc23)CC1.CN1CCN(c2ncc(Br)n3ncnc23)CC1.OB(O)c1cccs1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C14H16N6S.C10H13BrN6.C4H5BO2S.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-4-6-19(7-5-18)13-14-16-10-17-20(14)11(9-15-13)12-3-2-8-21-12;1-15-2-4-16(5-3-15)9-10-13-7-14-17(10)8(11)6-12-9;6-5(7)4-2-1-3-8-4;/h4*1-15H;2-3,8-10H,4-7H2,1H3;6-7H,2-5H2,1H3;1-3,6-7H;
InChIKeyUMJSVDIXUVXKKX-UHFFFAOYSA-N
MW1881.10 g/mol
LogP15.45
Rot. Bonds16

About 5-bromo-8-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrazine;8-(4-methylpiperazin-1-yl)-5-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrazine;palladium;thiophen-2-ylboronic acid;tetrakis(triphenylphosphane)

5-bromo-8-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrazine;8-(4-methylpiperazin-1-yl)-5-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrazine;palladium;thiophen-2-ylboronic acid;tetrakis(triphenylphosphane) (PubChem CID 161132610) has the molecular formula C100H94BBrN12O2P4PdS2 and a molecular weight of 1881.10 g/mol. Its IUPAC name is 5-bromo-8-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrazine;8-(4-methylpiperazin-1-yl)-5-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrazine;palladium;thiophen-2-ylboronic acid;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name5-bromo-8-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrazine;8-(4-methylpiperazin-1-yl)-5-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrazine;palladium;thiophen-2-ylboronic acid;tetrakis(triphenylphosphane)
PubChem CID161132610
Molecular FormulaC100H94BBrN12O2P4PdS2
Molecular Weight1881.10 g/mol
Exact Mass1878.43
IUPAC Name5-bromo-8-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrazine;8-(4-methylpiperazin-1-yl)-5-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrazine;palladium;thiophen-2-ylboronic acid;tetrakis(triphenylphosphane)
SMILESCN1CCN(c2ncc(-c3cccs3)n3ncnc23)CC1.CN1CCN(c2ncc(Br)n3ncnc23)CC1.OB(O)c1cccs1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C14H16N6S.C10H13BrN6.C4H5BO2S.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-4-6-19(7-5-18)13-14-16-10-17-20(14)11(9-15-13)12-3-2-8-21-12;1-15-2-4-16(5-3-15)9-10-13-7-14-17(10)8(11)6-12-9;6-5(7)4-2-1-3-8-4;/h4*1-15H;2-3,8-10H,4-7H2,1H3;6-7H,2-5H2,1H3;1-3,6-7H;
InChIKeyUMJSVDIXUVXKKX-UHFFFAOYSA-N
XLogP15.45
TPSA139.58 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001881.10
LogP ≤ 515.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-bromo-8-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrazine;8-(4-methylpiperazin-1-yl)-5-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrazine;palladium;thiophen-2-ylboronic acid;tetrakis(triphenylphosphane) with MolForge

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Related Compounds

2-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)thieno[3,2-b]pyridine;6-chloro-3-iodoimidazo[1,2-b]pyridazine;dichloropalladium;thieno[3,2-b]pyridin-2-ylboronic acid;bis(triphenylphosphane)
CID 157168014
5-Bromo-2-methyl-8-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrazine;2-methyl-8-(4-methylpiperazin-1-yl)-5-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrazine;palladium;thiophen-2-ylboronic acid;tetrakis(triphenylphosphane)
CID 157970577
8-(4-Methylpiperazin-1-yl)-5-thiophen-2-yltetrazolo[1,5-a]pyrazine
CID 160959097

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrazine;8-(4-methylpiperazin-1-yl)-5-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrazine;palladium;thiophen-2-ylboronic acid;tetrakis(triphenylphosphane)?
The IUPAC name of 5-bromo-8-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrazine;8-(4-methylpiperazin-1-yl)-5-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrazine;palladium;thiophen-2-ylboronic acid;tetrakis(triphenylphosphane) (CID 161132610) is 5-bromo-8-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrazine;8-(4-methylpiperazin-1-yl)-5-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrazine;palladium;thiophen-2-ylboronic acid;tetrakis(triphenylphosphane).
What is the SMILES notation for 5-bromo-8-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrazine;8-(4-methylpiperazin-1-yl)-5-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrazine;palladium;thiophen-2-ylboronic acid;tetrakis(triphenylphosphane)?
The canonical SMILES for 5-bromo-8-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrazine;8-(4-methylpiperazin-1-yl)-5-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrazine;palladium;thiophen-2-ylboronic acid;tetrakis(triphenylphosphane) is CN1CCN(c2ncc(-c3cccs3)n3ncnc23)CC1.CN1CCN(c2ncc(Br)n3ncnc23)CC1.OB(O)c1cccs1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5-bromo-8-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrazine;8-(4-methylpiperazin-1-yl)-5-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrazine;palladium;thiophen-2-ylboronic acid;tetrakis(triphenylphosphane)?
The InChIKey is UMJSVDIXUVXKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C14H16N6S.C10H13BrN6.C4H5BO2S.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-4-6-19(7-5-18)13-14-16-10-17-20(14)11(9-15-13)12-3-2-8-21-12;1-15-2-4-16(5-3-15)9-10-13-7-14-17(10)8(11)6-12-9;6-5(7)4-2-1-3-8-4;/h4*1-15H;2-3,8-10H,4-7H2,1H3;6-7H,2-5H2,1H3;1-3,6-7H;.
What are the key properties of 5-bromo-8-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrazine;8-(4-methylpiperazin-1-yl)-5-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrazine;palladium;thiophen-2-ylboronic acid;tetrakis(triphenylphosphane)?
5-bromo-8-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrazine;8-(4-methylpiperazin-1-yl)-5-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrazine;palladium;thiophen-2-ylboronic acid;tetrakis(triphenylphosphane) has a molecular weight of 1881.10 g/mol, XLogP of 15.45, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrazine;8-(4-methylpiperazin-1-yl)-5-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrazine;palladium;thiophen-2-ylboronic acid;tetrakis(triphenylphosphane) is sourced from PubChem (CID 161132610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).