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

C25H15Cl2F3N4O — CID 11988491

IUPAC7,8-bis(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1n(Cc2ccc(C(F)(F)F)cc2)nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C25H15Cl2F3N4O/c26-19-9-3-16(4-10-19)21-13-31-34-23(22(21)17-5-11-20(27)12-6-17)32-33(24(34)35)14-15-1-7-18(8-2-15)25(28,29)30/h1-13H,14H2
InChIKeyWGJKRAFKSBDJKG-UHFFFAOYSA-N
MW515.32 g/mol
LogP6.60
Rot. Bonds4

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

7,8-bis(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 11988491) has the molecular formula C25H15Cl2F3N4O and a molecular weight of 515.32 g/mol. Its IUPAC name is 7,8-bis(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name7,8-bis(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID11988491
Molecular FormulaC25H15Cl2F3N4O
Molecular Weight515.32 g/mol
Exact Mass514.06
IUPAC Name7,8-bis(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1n(Cc2ccc(C(F)(F)F)cc2)nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C25H15Cl2F3N4O/c26-19-9-3-16(4-10-19)21-13-31-34-23(22(21)17-5-11-20(27)12-6-17)32-33(24(34)35)14-15-1-7-18(8-2-15)25(28,29)30/h1-13H,14H2
InChIKeyWGJKRAFKSBDJKG-UHFFFAOYSA-N
XLogP6.60
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.32
LogP ≤ 56.60
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-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 7,8-bis(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 11988491) is 7,8-bis(4-chlorophenyl)-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)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 7,8-bis(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1n(Cc2ccc(C(F)(F)F)cc2)nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)cnn12.
What is the InChIKey of 7,8-bis(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is WGJKRAFKSBDJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl2F3N4O/c26-19-9-3-16(4-10-19)21-13-31-34-23(22(21)17-5-11-20(27)12-6-17)32-33(24(34)35)14-15-1-7-18(8-2-15)25(28,29)30/h1-13H,14H2.
What are the key properties of 7,8-bis(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
7,8-bis(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 515.32 g/mol, XLogP of 6.60, 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-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 11988491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).