7,8-bis(4-chlorophenyl)-6-hydrazinyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C25H17Cl2F3N6O — CID 59515515

IUPAC7,8-bis(4-chlorophenyl)-6-hydrazinyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESNNc1nn2c(=O)n(Cc3ccc(C(F)(F)F)cc3)nc2c(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H17Cl2F3N6O/c26-18-9-3-15(4-10-18)20-21(16-5-11-19(27)12-6-16)23-34-35(24(37)36(23)33-22(20)32-31)13-14-1-7-17(8-2-14)25(28,29)30/h1-12H,13,31H2,(H,32,33)
InChIKeyUAMOFUCNYRJOSM-UHFFFAOYSA-N
MW545.35 g/mol
LogP5.88
Rot. Bonds5

About 7,8-bis(4-chlorophenyl)-6-hydrazinyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

7,8-bis(4-chlorophenyl)-6-hydrazinyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 59515515) has the molecular formula C25H17Cl2F3N6O and a molecular weight of 545.35 g/mol. Its IUPAC name is 7,8-bis(4-chlorophenyl)-6-hydrazinyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name7,8-bis(4-chlorophenyl)-6-hydrazinyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID59515515
Molecular FormulaC25H17Cl2F3N6O
Molecular Weight545.35 g/mol
Exact Mass544.08
IUPAC Name7,8-bis(4-chlorophenyl)-6-hydrazinyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESNNc1nn2c(=O)n(Cc3ccc(C(F)(F)F)cc3)nc2c(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H17Cl2F3N6O/c26-18-9-3-15(4-10-18)20-21(16-5-11-19(27)12-6-16)23-34-35(24(37)36(23)33-22(20)32-31)13-14-1-7-17(8-2-14)25(28,29)30/h1-12H,13,31H2,(H,32,33)
InChIKeyUAMOFUCNYRJOSM-UHFFFAOYSA-N
XLogP5.88
TPSA90.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.35
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(4-chlorophenyl)-8-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716916
7-(4-chlorophenyl)-8-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11988751
4-[8-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzoic acid
CID 59716887
8-(4-chlorophenyl)-7-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716811
7,8-bis(4-chlorophenyl)-12-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9,11-tetraen-3-one
CID 11410513
8-pyridin-4-yl-7-(4-pyridin-4-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716795
7-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carbonitrile
CID 69197963
7-(4-chlorophenyl)-8-phenoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716849
7,8-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11988882
7-(4-chlorophenyl)-6-methoxy-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 72792900
7,8-bis(4-chlorophenyl)-2-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11990330
7-(4-chlorophenyl)-8-(pyridin-4-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716524

Frequently Asked Questions

What is the IUPAC name of 7,8-bis(4-chlorophenyl)-6-hydrazinyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 7,8-bis(4-chlorophenyl)-6-hydrazinyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 59515515) is 7,8-bis(4-chlorophenyl)-6-hydrazinyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 7,8-bis(4-chlorophenyl)-6-hydrazinyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 7,8-bis(4-chlorophenyl)-6-hydrazinyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is NNc1nn2c(=O)n(Cc3ccc(C(F)(F)F)cc3)nc2c(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 7,8-bis(4-chlorophenyl)-6-hydrazinyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is UAMOFUCNYRJOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F3N6O/c26-18-9-3-15(4-10-18)20-21(16-5-11-19(27)12-6-16)23-34-35(24(37)36(23)33-22(20)32-31)13-14-1-7-17(8-2-14)25(28,29)30/h1-12H,13,31H2,(H,32,33).
What are the key properties of 7,8-bis(4-chlorophenyl)-6-hydrazinyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
7,8-bis(4-chlorophenyl)-6-hydrazinyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 545.35 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis(4-chlorophenyl)-6-hydrazinyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 59515515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).