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

C30H20Cl2N4O — CID 11990330

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

7,8-bis(4-chlorophenyl)-2-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 11990330) has the molecular formula C30H20Cl2N4O and a molecular weight of 523.42 g/mol. Its IUPAC name is 7,8-bis(4-chlorophenyl)-2-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

• Compound Name: 7,8-bis(4-chlorophenyl)-2-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
• PubChem CID: 11990330
• Molecular Formula: C30H20Cl2N4O
• Molecular Weight: 523.42 g/mol
• Exact Mass: 522.10
• IUPAC Name: 7,8-bis(4-chlorophenyl)-2-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
• SMILES: O=c1n(Cc2ccc(-c3ccccc3)cc2)nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)cnn12
• InChI: InChI=1S/C30H20Cl2N4O/c31-25-14-10-23(11-15-25)27-18-33-36-29(28(27)24-12-16-26(32)17-13-24)34-35(30(36)37)19-20-6-8-22(9-7-20)21-4-2-1-3-5-21/h1-18H,19H2
• InChIKey: GYTKESPQROLYKZ-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 52.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.42
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7,8-bis(4-chlorophenyl)-2-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 11990330) is 7,8-bis(4-chlorophenyl)-2-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

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

The canonical SMILES for 7,8-bis(4-chlorophenyl)-2-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1n(Cc2ccc(-c3ccccc3)cc2)nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)cnn12.

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

The InChIKey is GYTKESPQROLYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl2N4O/c31-25-14-10-23(11-15-25)27-18-33-36-29(28(27)24-12-16-26(32)17-13-24)34-35(30(36)37)19-20-6-8-22(9-7-20)21-4-2-1-3-5-21/h1-18H,19H2.

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

7,8-bis(4-chlorophenyl)-2-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 523.42 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-bis(4-chlorophenyl)-2-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 11990330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).