7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-prop-2-enyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C24H22Cl2N4O — CID 59716851

IUPAC7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-prop-2-enyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESC=CCc1nn2c(=O)n(CC(C)C)nc2c(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H22Cl2N4O/c1-4-5-20-21(16-6-10-18(25)11-7-16)22(17-8-12-19(26)13-9-17)23-28-29(14-15(2)3)24(31)30(23)27-20/h4,6-13,15H,1,5,14H2,2-3H3
InChIKeyBRBSNVNXTUJORS-UHFFFAOYSA-N
MW453.37 g/mol
LogP5.92
Rot. Bonds6

About 7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-prop-2-enyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one

7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-prop-2-enyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 59716851) has the molecular formula C24H22Cl2N4O and a molecular weight of 453.37 g/mol. Its IUPAC name is 7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-prop-2-enyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-prop-2-enyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID59716851
Molecular FormulaC24H22Cl2N4O
Molecular Weight453.37 g/mol
Exact Mass452.12
IUPAC Name7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-prop-2-enyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESC=CCc1nn2c(=O)n(CC(C)C)nc2c(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H22Cl2N4O/c1-4-5-20-21(16-6-10-18(25)11-7-16)22(17-8-12-19(26)13-9-17)23-28-29(14-15(2)3)24(31)30(23)27-20/h4,6-13,15H,1,5,14H2,2-3H3
InChIKeyBRBSNVNXTUJORS-UHFFFAOYSA-N
XLogP5.92
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716788
8-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;methane
CID 161107516
7,8-bis(4-chlorophenyl)-2-(2-hydroxyhexyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 69198040
7,8-bis(4-chlorophenyl)-2-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11990330
6-(4-chlorophenyl)-4-(methylaminomethyl)-2-(2-methylpropyl)pyridazin-3-one
CID 82447368
7,8-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11988882
8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-enoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806632
7,8-bis(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716793
7,8-bis(4-chlorophenyl)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716854
2-methylpropyl 4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzoate
CID 59716777
7,8-bis(4-chlorophenyl)-6-hydrazinyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59515515
2-[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N,4-dimethylpentanamide
CID 59716599

Frequently Asked Questions

What is the IUPAC name of 7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-prop-2-enyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-prop-2-enyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 59716851) is 7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-prop-2-enyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-prop-2-enyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-prop-2-enyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one is C=CCc1nn2c(=O)n(CC(C)C)nc2c(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-prop-2-enyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is BRBSNVNXTUJORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O/c1-4-5-20-21(16-6-10-18(25)11-7-16)22(17-8-12-19(26)13-9-17)23-28-29(14-15(2)3)24(31)30(23)27-20/h4,6-13,15H,1,5,14H2,2-3H3.
What are the key properties of 7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-prop-2-enyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-prop-2-enyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 453.37 g/mol, XLogP of 5.92, 6 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-(2-methylpropyl)-6-prop-2-enyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 59716851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).