1,2-bis[8-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]hydrazine

C48H50N12O2 — CID 68794626

IUPAC1,2-bis[8-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]hydrazine
SMILESCOc1ccccc1-c1cccn2nc(N(c3cccc(N4CCN(C)CC4)c3)N(c3cccc(N4CCN(C)CC4)c3)c3nc4c(-c5ccccc5OC)cccn4n3)nc12
InChIInChI=1S/C48H50N12O2/c1-53-25-29-55(30-26-53)35-13-9-15-37(33-35)59(47-49-45-41(19-11-23-57(45)51-47)39-17-5-7-21-43(39)61-3)60(38-16-10-14-36(34-38)56-31-27-54(2)28-32-56)48-50-46-42(20-12-24-58(46)52-48)40-18-6-8-22-44(40)62-4/h5-24,33-34H,25-32H2,1-4H3
InChIKeyXVTJGBYLKTZRCE-UHFFFAOYSA-N
MW827.01 g/mol
LogP7.52
Rot. Bonds11

About 1,2-bis[8-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]hydrazine

1,2-bis[8-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]hydrazine (PubChem CID 68794626) has the molecular formula C48H50N12O2 and a molecular weight of 827.01 g/mol. Its IUPAC name is 1,2-bis[8-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]hydrazine.

Molecular Properties

Compound Name1,2-bis[8-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]hydrazine
PubChem CID68794626
Molecular FormulaC48H50N12O2
Molecular Weight827.01 g/mol
Exact Mass826.42
IUPAC Name1,2-bis[8-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]hydrazine
SMILESCOc1ccccc1-c1cccn2nc(N(c3cccc(N4CCN(C)CC4)c3)N(c3cccc(N4CCN(C)CC4)c3)c3nc4c(-c5ccccc5OC)cccn4n3)nc12
InChIInChI=1S/C48H50N12O2/c1-53-25-29-55(30-26-53)35-13-9-15-37(33-35)59(47-49-45-41(19-11-23-57(45)51-47)39-17-5-7-21-43(39)61-3)60(38-16-10-14-36(34-38)56-31-27-54(2)28-32-56)48-50-46-42(20-12-24-58(46)52-48)40-18-6-8-22-44(40)62-4/h5-24,33-34H,25-32H2,1-4H3
InChIKeyXVTJGBYLKTZRCE-UHFFFAOYSA-N
XLogP7.52
TPSA98.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.01
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[8-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]hydrazine?
The IUPAC name of 1,2-bis[8-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]hydrazine (CID 68794626) is 1,2-bis[8-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]hydrazine.
What is the SMILES notation for 1,2-bis[8-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]hydrazine?
The canonical SMILES for 1,2-bis[8-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]hydrazine is COc1ccccc1-c1cccn2nc(N(c3cccc(N4CCN(C)CC4)c3)N(c3cccc(N4CCN(C)CC4)c3)c3nc4c(-c5ccccc5OC)cccn4n3)nc12.
What is the InChIKey of 1,2-bis[8-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]hydrazine?
The InChIKey is XVTJGBYLKTZRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N12O2/c1-53-25-29-55(30-26-53)35-13-9-15-37(33-35)59(47-49-45-41(19-11-23-57(45)51-47)39-17-5-7-21-43(39)61-3)60(38-16-10-14-36(34-38)56-31-27-54(2)28-32-56)48-50-46-42(20-12-24-58(46)52-48)40-18-6-8-22-44(40)62-4/h5-24,33-34H,25-32H2,1-4H3.
What are the key properties of 1,2-bis[8-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]hydrazine?
1,2-bis[8-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]hydrazine has a molecular weight of 827.01 g/mol, XLogP of 7.52, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[8-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]hydrazine is sourced from PubChem (CID 68794626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).