6-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethylsulfanyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-b]pyridazine

C29H36N6OS — CID 22989363

IUPAC6-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethylsulfanyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-b]pyridazine
SMILESCC(C)c1cc2ncnn2nc1SCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H36N6OS/c1-23(2)26-21-27-30-22-31-35(27)32-29(26)37-20-19-36-18-17-33-13-15-34(16-14-33)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-12,21-23,28H,13-20H2,1-2H3
InChIKeyAVFHDAGAYKLWOG-UHFFFAOYSA-N
MW516.72 g/mol
LogP4.76
Rot. Bonds11

About 6-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethylsulfanyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-b]pyridazine

6-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethylsulfanyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-b]pyridazine (PubChem CID 22989363) has the molecular formula C29H36N6OS and a molecular weight of 516.72 g/mol. Its IUPAC name is 6-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethylsulfanyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-b]pyridazine.

Molecular Properties

Compound Name6-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethylsulfanyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-b]pyridazine
PubChem CID22989363
Molecular FormulaC29H36N6OS
Molecular Weight516.72 g/mol
Exact Mass516.27
IUPAC Name6-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethylsulfanyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-b]pyridazine
SMILESCC(C)c1cc2ncnn2nc1SCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H36N6OS/c1-23(2)26-21-27-30-22-31-35(27)32-29(26)37-20-19-36-18-17-33-13-15-34(16-14-33)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-12,21-23,28H,13-20H2,1-2H3
InChIKeyAVFHDAGAYKLWOG-UHFFFAOYSA-N
XLogP4.76
TPSA58.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.72
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-benzhydrylpiperazin-1-yl)butoxy]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine
CID 22989376
1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane
CID 170602345
1-[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]ethoxy]butane-2,3-diol;hydrochloride
CID 142237381
1-methyl-4-[2-(2-phenylsulfanylethoxy)ethyl]piperazine
CID 2992878
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol
CID 19933782
1-benzhydryl-4-butylpiperazine
CID 13416419
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
1-benzhydryl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;dihydrochloride
CID 19849738
1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine
CID 70449533
2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910
4-(4-benzhydrylpiperazin-1-yl)butan-2-amine
CID 71433044
1-benzhydryl-4-[4-(pyridin-2-ylmethoxy)butyl]piperazine
CID 139685668

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethylsulfanyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-b]pyridazine?
The IUPAC name of 6-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethylsulfanyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-b]pyridazine (CID 22989363) is 6-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethylsulfanyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-b]pyridazine.
What is the SMILES notation for 6-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethylsulfanyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-b]pyridazine?
The canonical SMILES for 6-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethylsulfanyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-b]pyridazine is CC(C)c1cc2ncnn2nc1SCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 6-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethylsulfanyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-b]pyridazine?
The InChIKey is AVFHDAGAYKLWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6OS/c1-23(2)26-21-27-30-22-31-35(27)32-29(26)37-20-19-36-18-17-33-13-15-34(16-14-33)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-12,21-23,28H,13-20H2,1-2H3.
What are the key properties of 6-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethylsulfanyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-b]pyridazine?
6-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethylsulfanyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-b]pyridazine has a molecular weight of 516.72 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethylsulfanyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-b]pyridazine is sourced from PubChem (CID 22989363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).