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

C25H18Cl2N4O — CID 59716793

IUPAC7,8-bis(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCc1ccc(Cn2nc3c(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)cnn3c2=O)cc1
InChIInChI=1S/C25H18Cl2N4O/c1-16-2-4-17(5-3-16)15-30-25(32)31-24(29-30)23(19-8-12-21(27)13-9-19)22(14-28-31)18-6-10-20(26)11-7-18/h2-14H,15H2,1H3
InChIKeyVRPUEQGUKCVCGH-UHFFFAOYSA-N
MW461.35 g/mol
LogP5.89
Rot. Bonds4

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

7,8-bis(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 59716793) has the molecular formula C25H18Cl2N4O and a molecular weight of 461.35 g/mol. Its IUPAC name is 7,8-bis(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name7,8-bis(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID59716793
Molecular FormulaC25H18Cl2N4O
Molecular Weight461.35 g/mol
Exact Mass460.09
IUPAC Name7,8-bis(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCc1ccc(Cn2nc3c(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)cnn3c2=O)cc1
InChIInChI=1S/C25H18Cl2N4O/c1-16-2-4-17(5-3-16)15-30-25(32)31-24(29-30)23(19-8-12-21(27)13-9-19)22(14-28-31)18-6-10-20(26)11-7-18/h2-14H,15H2,1H3
InChIKeyVRPUEQGUKCVCGH-UHFFFAOYSA-N
XLogP5.89
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.35
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,8-bis(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 7,8-bis(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 59716793) is 7,8-bis(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 7,8-bis(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 7,8-bis(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is Cc1ccc(Cn2nc3c(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)cnn3c2=O)cc1.
What is the InChIKey of 7,8-bis(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is VRPUEQGUKCVCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N4O/c1-16-2-4-17(5-3-16)15-30-25(32)31-24(29-30)23(19-8-12-21(27)13-9-19)22(14-28-31)18-6-10-20(26)11-7-18/h2-14H,15H2,1H3.
What are the key properties of 7,8-bis(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
7,8-bis(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 461.35 g/mol, XLogP of 5.89, 4 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-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 59716793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).