6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine

C23H24N6O — CID 155553392

IUPAC6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(N2CCN(c3ccc4nnc(-c5cccc(C)c5)n4n3)CC2)cc1
InChIInChI=1S/C23H24N6O/c1-17-4-3-5-18(16-17)23-25-24-21-10-11-22(26-29(21)23)28-14-12-27(13-15-28)19-6-8-20(30-2)9-7-19/h3-11,16H,12-15H2,1-2H3
InChIKeyCTTVWMUXQJMPQB-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.43
Rot. Bonds4

About 6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 155553392) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID155553392
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(N2CCN(c3ccc4nnc(-c5cccc(C)c5)n4n3)CC2)cc1
InChIInChI=1S/C23H24N6O/c1-17-4-3-5-18(16-17)23-25-24-21-10-11-22(26-29(21)23)28-14-12-27(13-15-28)19-6-8-20(30-2)9-7-19/h3-11,16H,12-15H2,1-2H3
InChIKeyCTTVWMUXQJMPQB-UHFFFAOYSA-N
XLogP3.43
TPSA58.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 155553392) is 6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine is COc1ccc(N2CCN(c3ccc4nnc(-c5cccc(C)c5)n4n3)CC2)cc1.
What is the InChIKey of 6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is CTTVWMUXQJMPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c1-17-4-3-5-18(16-17)23-25-24-21-10-11-22(26-29(21)23)28-14-12-27(13-15-28)19-6-8-20(30-2)9-7-19/h3-11,16H,12-15H2,1-2H3.
What are the key properties of 6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 400.49 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 155553392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).