(4-benzylpiperidin-1-yl)-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanone

C30H25Cl2N5O — CID 11993597

IUPAC(4-benzylpiperidin-1-yl)-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanone
SMILESO=C(c1nnc2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nn12)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C30H25Cl2N5O/c31-23-12-10-22(11-13-23)25-19-27-33-34-29(37(27)35-28(25)24-8-4-5-9-26(24)32)30(38)36-16-14-21(15-17-36)18-20-6-2-1-3-7-20/h1-13,19,21H,14-18H2
InChIKeyFXCSTMLTZKKHIZ-UHFFFAOYSA-N
MW542.47 g/mol
LogP6.86
Rot. Bonds5

About (4-benzylpiperidin-1-yl)-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanone

(4-benzylpiperidin-1-yl)-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanone (PubChem CID 11993597) has the molecular formula C30H25Cl2N5O and a molecular weight of 542.47 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanone
PubChem CID11993597
Molecular FormulaC30H25Cl2N5O
Molecular Weight542.47 g/mol
Exact Mass541.14
IUPAC Name(4-benzylpiperidin-1-yl)-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanone
SMILESO=C(c1nnc2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nn12)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C30H25Cl2N5O/c31-23-12-10-22(11-13-23)25-19-27-33-34-29(37(27)35-28(25)24-8-4-5-9-26(24)32)30(38)36-16-14-21(15-17-36)18-20-6-2-1-3-7-20/h1-13,19,21H,14-18H2
InChIKeyFXCSTMLTZKKHIZ-UHFFFAOYSA-N
XLogP6.86
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.47
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanone (CID 11993597) is (4-benzylpiperidin-1-yl)-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanone is O=C(c1nnc2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nn12)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanone?
The InChIKey is FXCSTMLTZKKHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N5O/c31-23-12-10-22(11-13-23)25-19-27-33-34-29(37(27)35-28(25)24-8-4-5-9-26(24)32)30(38)36-16-14-21(15-17-36)18-20-6-2-1-3-7-20/h1-13,19,21H,14-18H2.
What are the key properties of (4-benzylpiperidin-1-yl)-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanone?
(4-benzylpiperidin-1-yl)-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanone has a molecular weight of 542.47 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanone is sourced from PubChem (CID 11993597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).