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

C26H17Cl2F3N4O — CID 11989657

IUPAC7,8-bis(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC(c1cccc(C(F)(F)F)c1)n1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)cnn2c1=O
InChIInChI=1S/C26H17Cl2F3N4O/c1-15(18-3-2-4-19(13-18)26(29,30)31)34-25(36)35-24(33-34)23(17-7-11-21(28)12-8-17)22(14-32-35)16-5-9-20(27)10-6-16/h2-15H,1H3
InChIKeyXFOIEGNXFLAURS-UHFFFAOYSA-N
MW529.35 g/mol
LogP7.16
Rot. Bonds4

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

7,8-bis(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 11989657) has the molecular formula C26H17Cl2F3N4O and a molecular weight of 529.35 g/mol. Its IUPAC name is 7,8-bis(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name7,8-bis(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID11989657
Molecular FormulaC26H17Cl2F3N4O
Molecular Weight529.35 g/mol
Exact Mass528.07
IUPAC Name7,8-bis(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC(c1cccc(C(F)(F)F)c1)n1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)cnn2c1=O
InChIInChI=1S/C26H17Cl2F3N4O/c1-15(18-3-2-4-19(13-18)26(29,30)31)34-25(36)35-24(33-34)23(17-7-11-21(28)12-8-17)22(14-32-35)16-5-9-20(27)10-6-16/h2-15H,1H3
InChIKeyXFOIEGNXFLAURS-UHFFFAOYSA-N
XLogP7.16
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.35
LogP ≤ 57.16
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-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 7,8-bis(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 11989657) is 7,8-bis(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 7,8-bis(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 7,8-bis(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CC(c1cccc(C(F)(F)F)c1)n1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)cnn2c1=O.
What is the InChIKey of 7,8-bis(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is XFOIEGNXFLAURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2F3N4O/c1-15(18-3-2-4-19(13-18)26(29,30)31)34-25(36)35-24(33-34)23(17-7-11-21(28)12-8-17)22(14-32-35)16-5-9-20(27)10-6-16/h2-15H,1H3.
What are the key properties of 7,8-bis(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
7,8-bis(4-chlorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 529.35 g/mol, XLogP of 7.16, 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-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 11989657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).