6-[(1-benzylpiperidin-4-yl)methoxy]-7-(4-chlorophenyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine

C31H30ClN5O — CID 143380238

IUPAC6-[(1-benzylpiperidin-4-yl)methoxy]-7-(4-chlorophenyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(-c2c(-c3ccc(Cl)cc3)c(OCC3CCN(Cc4ccccc4)CC3)nn3cnnc23)cc1
InChIInChI=1S/C31H30ClN5O/c1-22-7-9-25(10-8-22)28-29(26-11-13-27(32)14-12-26)31(35-37-21-33-34-30(28)37)38-20-24-15-17-36(18-16-24)19-23-5-3-2-4-6-23/h2-14,21,24H,15-20H2,1H3
InChIKeyQWNTUAWZYLXIPQ-UHFFFAOYSA-N
MW524.07 g/mol
LogP6.71
Rot. Bonds7

About 6-[(1-benzylpiperidin-4-yl)methoxy]-7-(4-chlorophenyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[(1-benzylpiperidin-4-yl)methoxy]-7-(4-chlorophenyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 143380238) has the molecular formula C31H30ClN5O and a molecular weight of 524.07 g/mol. Its IUPAC name is 6-[(1-benzylpiperidin-4-yl)methoxy]-7-(4-chlorophenyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[(1-benzylpiperidin-4-yl)methoxy]-7-(4-chlorophenyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID143380238
Molecular FormulaC31H30ClN5O
Molecular Weight524.07 g/mol
Exact Mass523.21
IUPAC Name6-[(1-benzylpiperidin-4-yl)methoxy]-7-(4-chlorophenyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(-c2c(-c3ccc(Cl)cc3)c(OCC3CCN(Cc4ccccc4)CC3)nn3cnnc23)cc1
InChIInChI=1S/C31H30ClN5O/c1-22-7-9-25(10-8-22)28-29(26-11-13-27(32)14-12-26)31(35-37-21-33-34-30(28)37)38-20-24-15-17-36(18-16-24)19-23-5-3-2-4-6-23/h2-14,21,24H,15-20H2,1H3
InChIKeyQWNTUAWZYLXIPQ-UHFFFAOYSA-N
XLogP6.71
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.07
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-benzylpiperidin-4-yl)methoxy]-7-(4-chlorophenyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[(1-benzylpiperidin-4-yl)methoxy]-7-(4-chlorophenyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 143380238) is 6-[(1-benzylpiperidin-4-yl)methoxy]-7-(4-chlorophenyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[(1-benzylpiperidin-4-yl)methoxy]-7-(4-chlorophenyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[(1-benzylpiperidin-4-yl)methoxy]-7-(4-chlorophenyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine is Cc1ccc(-c2c(-c3ccc(Cl)cc3)c(OCC3CCN(Cc4ccccc4)CC3)nn3cnnc23)cc1.
What is the InChIKey of 6-[(1-benzylpiperidin-4-yl)methoxy]-7-(4-chlorophenyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is QWNTUAWZYLXIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O/c1-22-7-9-25(10-8-22)28-29(26-11-13-27(32)14-12-26)31(35-37-21-33-34-30(28)37)38-20-24-15-17-36(18-16-24)19-23-5-3-2-4-6-23/h2-14,21,24H,15-20H2,1H3.
What are the key properties of 6-[(1-benzylpiperidin-4-yl)methoxy]-7-(4-chlorophenyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[(1-benzylpiperidin-4-yl)methoxy]-7-(4-chlorophenyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 524.07 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-benzylpiperidin-4-yl)methoxy]-7-(4-chlorophenyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 143380238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).