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

C25H16ClF3N4O — CID 11990118

IUPAC7-(4-chlorophenyl)-8-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1n(Cc2ccc(C(F)(F)F)cc2)nc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C25H16ClF3N4O/c26-20-12-8-17(9-13-20)21-14-30-33-23(22(21)18-4-2-1-3-5-18)31-32(24(33)34)15-16-6-10-19(11-7-16)25(27,28)29/h1-14H,15H2
InChIKeySANAVFWFXXOOON-UHFFFAOYSA-N
MW480.88 g/mol
LogP5.95
Rot. Bonds4

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

7-(4-chlorophenyl)-8-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 11990118) has the molecular formula C25H16ClF3N4O and a molecular weight of 480.88 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-8-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-8-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID11990118
Molecular FormulaC25H16ClF3N4O
Molecular Weight480.88 g/mol
Exact Mass480.10
IUPAC Name7-(4-chlorophenyl)-8-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1n(Cc2ccc(C(F)(F)F)cc2)nc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C25H16ClF3N4O/c26-20-12-8-17(9-13-20)21-14-30-33-23(22(21)18-4-2-1-3-5-18)31-32(24(33)34)15-16-6-10-19(11-7-16)25(27,28)29/h1-14H,15H2
InChIKeySANAVFWFXXOOON-UHFFFAOYSA-N
XLogP5.95
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.88
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-8-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 7-(4-chlorophenyl)-8-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 11990118) is 7-(4-chlorophenyl)-8-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 7-(4-chlorophenyl)-8-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 7-(4-chlorophenyl)-8-phenyl-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(-c3ccccc3)c(-c3ccc(Cl)cc3)cnn12.
What is the InChIKey of 7-(4-chlorophenyl)-8-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is SANAVFWFXXOOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N4O/c26-20-12-8-17(9-13-20)21-14-30-33-23(22(21)18-4-2-1-3-5-18)31-32(24(33)34)15-16-6-10-19(11-7-16)25(27,28)29/h1-14H,15H2.
What are the key properties of 7-(4-chlorophenyl)-8-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
7-(4-chlorophenyl)-8-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 480.88 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-8-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 11990118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).