7,8-bis(4-chlorophenyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C27H23Cl2N7O — CID 11990202

About 7,8-bis(4-chlorophenyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

7,8-bis(4-chlorophenyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 11990202) has the molecular formula C27H23Cl2N7O and a molecular weight of 532.44 g/mol. Its IUPAC name is 7,8-bis(4-chlorophenyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

• Compound Name: 7,8-bis(4-chlorophenyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
• PubChem CID: 11990202
• Molecular Formula: C27H23Cl2N7O
• Molecular Weight: 532.44 g/mol
• Exact Mass: 531.13
• IUPAC Name: 7,8-bis(4-chlorophenyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
• SMILES: O=c1n(CC2CCN(c3ncccn3)CC2)nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)cnn12
• InChI: InChI=1S/C27H23Cl2N7O/c28-21-6-2-19(3-7-21)23-16-32-36-25(24(23)20-4-8-22(29)9-5-20)33-35(27(36)37)17-18-10-14-34(15-11-18)26-30-12-1-13-31-26/h1-9,12-13,16,18H,10-11,14-15,17H2
• InChIKey: IDNJQORJHNBXIM-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 81.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7,8-bis(4-chlorophenyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?

The IUPAC name of 7,8-bis(4-chlorophenyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 11990202) is 7,8-bis(4-chlorophenyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

What is the SMILES notation for 7,8-bis(4-chlorophenyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?

The canonical SMILES for 7,8-bis(4-chlorophenyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1n(CC2CCN(c3ncccn3)CC2)nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)cnn12.

What is the InChIKey of 7,8-bis(4-chlorophenyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?

The InChIKey is IDNJQORJHNBXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N7O/c28-21-6-2-19(3-7-21)23-16-32-36-25(24(23)20-4-8-22(29)9-5-20)33-35(27(36)37)17-18-10-14-34(15-11-18)26-30-12-1-13-31-26/h1-9,12-13,16,18H,10-11,14-15,17H2.

What are the key properties of 7,8-bis(4-chlorophenyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?

7,8-bis(4-chlorophenyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 532.44 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-bis(4-chlorophenyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 11990202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).