(6R)-7,8-bis(4-chlorophenyl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C26H19Cl2F3N4O — CID 59716588

IUPAC(6R)-7,8-bis(4-chlorophenyl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESC[C@H]1Nn2c(nn(Cc3ccc(C(F)(F)F)cc3)c2=O)C(c2ccc(Cl)cc2)=C1c1ccc(Cl)cc1
InChIInChI=1S/C26H19Cl2F3N4O/c1-15-22(17-4-10-20(27)11-5-17)23(18-6-12-21(28)13-7-18)24-33-34(25(36)35(24)32-15)14-16-2-8-19(9-3-16)26(29,30)31/h2-13,15,32H,14H2,1H3/t15-/m1/s1
InChIKeyRIXWWYRVLKCCGM-OAHLLOKOSA-N
MW531.37 g/mol
LogP6.32
Rot. Bonds4

About (6R)-7,8-bis(4-chlorophenyl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one

(6R)-7,8-bis(4-chlorophenyl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 59716588) has the molecular formula C26H19Cl2F3N4O and a molecular weight of 531.37 g/mol. Its IUPAC name is (6R)-7,8-bis(4-chlorophenyl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name(6R)-7,8-bis(4-chlorophenyl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID59716588
Molecular FormulaC26H19Cl2F3N4O
Molecular Weight531.37 g/mol
Exact Mass530.09
IUPAC Name(6R)-7,8-bis(4-chlorophenyl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESC[C@H]1Nn2c(nn(Cc3ccc(C(F)(F)F)cc3)c2=O)C(c2ccc(Cl)cc2)=C1c1ccc(Cl)cc1
InChIInChI=1S/C26H19Cl2F3N4O/c1-15-22(17-4-10-20(27)11-5-17)23(18-6-12-21(28)13-7-18)24-33-34(25(36)35(24)32-15)14-16-2-8-19(9-3-16)26(29,30)31/h2-13,15,32H,14H2,1H3/t15-/m1/s1
InChIKeyRIXWWYRVLKCCGM-OAHLLOKOSA-N
XLogP6.32
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.37
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(4-chlorophenyl)-6-methyl-2-[[4-(oxaindigol-5-yl)phenyl]methyl]-8-pyridin-4-yl-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 143072248
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
7,8-bis(4-chlorophenyl)-6-hydrazinyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59515515
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-(4-chlorophenyl)-8-(1,4-diazepan-1-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716629
7-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carbonitrile
CID 69197963
1-[(3,4-dichlorophenyl)methyl]-3-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole
CID 68745288
2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 134087386
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-(4-chlorophenyl)-8-phenoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716849

Frequently Asked Questions

What is the IUPAC name of (6R)-7,8-bis(4-chlorophenyl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of (6R)-7,8-bis(4-chlorophenyl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 59716588) is (6R)-7,8-bis(4-chlorophenyl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for (6R)-7,8-bis(4-chlorophenyl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for (6R)-7,8-bis(4-chlorophenyl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one is C[C@H]1Nn2c(nn(Cc3ccc(C(F)(F)F)cc3)c2=O)C(c2ccc(Cl)cc2)=C1c1ccc(Cl)cc1.
What is the InChIKey of (6R)-7,8-bis(4-chlorophenyl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is RIXWWYRVLKCCGM-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H19Cl2F3N4O/c1-15-22(17-4-10-20(27)11-5-17)23(18-6-12-21(28)13-7-18)24-33-34(25(36)35(24)32-15)14-16-2-8-19(9-3-16)26(29,30)31/h2-13,15,32H,14H2,1H3/t15-/m1/s1.
What are the key properties of (6R)-7,8-bis(4-chlorophenyl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
(6R)-7,8-bis(4-chlorophenyl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 531.37 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7,8-bis(4-chlorophenyl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 59716588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).