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

C25H16Cl2F2N4O2 — CID 59716828

IUPAC7,8-bis(4-chlorophenyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1n(Cc2cccc(OC(F)F)c2)nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C25H16Cl2F2N4O2/c26-18-8-4-16(5-9-18)21-13-30-33-23(22(21)17-6-10-19(27)11-7-17)31-32(25(33)34)14-15-2-1-3-20(12-15)35-24(28)29/h1-13,24H,14H2
InChIKeyZBVGBIZNOAGNHS-UHFFFAOYSA-N
MW513.33 g/mol
LogP6.18
Rot. Bonds6

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

7,8-bis(4-chlorophenyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 59716828) has the molecular formula C25H16Cl2F2N4O2 and a molecular weight of 513.33 g/mol. Its IUPAC name is 7,8-bis(4-chlorophenyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name7,8-bis(4-chlorophenyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID59716828
Molecular FormulaC25H16Cl2F2N4O2
Molecular Weight513.33 g/mol
Exact Mass512.06
IUPAC Name7,8-bis(4-chlorophenyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1n(Cc2cccc(OC(F)F)c2)nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C25H16Cl2F2N4O2/c26-18-8-4-16(5-9-18)21-13-30-33-23(22(21)17-6-10-19(27)11-7-17)31-32(25(33)34)14-15-2-1-3-20(12-15)35-24(28)29/h1-13,24H,14H2
InChIKeyZBVGBIZNOAGNHS-UHFFFAOYSA-N
XLogP6.18
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.33
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7,8-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11988882
7,8-bis(4-chlorophenyl)-2-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11990330
7,8-bis(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716793
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-(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
7,8-bis(4-chlorophenyl)-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716853
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
4-[[7-(4-chlorophenyl)-3-oxo-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzonitrile
CID 11989872
7-(4-chlorophenyl)-8-phenoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716849
N-[4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]phenyl]sulfonylacetamide
CID 59716845

Frequently Asked Questions

What is the IUPAC name of 7,8-bis(4-chlorophenyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 7,8-bis(4-chlorophenyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 59716828) is 7,8-bis(4-chlorophenyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 7,8-bis(4-chlorophenyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 7,8-bis(4-chlorophenyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1n(Cc2cccc(OC(F)F)c2)nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)cnn12.
What is the InChIKey of 7,8-bis(4-chlorophenyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is ZBVGBIZNOAGNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2F2N4O2/c26-18-8-4-16(5-9-18)21-13-30-33-23(22(21)17-6-10-19(27)11-7-17)31-32(25(33)34)14-15-2-1-3-20(12-15)35-24(28)29/h1-13,24H,14H2.
What are the key properties of 7,8-bis(4-chlorophenyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
7,8-bis(4-chlorophenyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 513.33 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis(4-chlorophenyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 59716828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).