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

C25H16ClF3N4O2 — CID 59716849

IUPAC7-(4-chlorophenyl)-8-phenoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1n(Cc2ccc(C(F)(F)F)cc2)nc2c(Oc3ccccc3)c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C25H16ClF3N4O2/c26-19-12-8-17(9-13-19)21-14-30-33-23(22(21)35-20-4-2-1-3-5-20)31-32(24(33)34)15-16-6-10-18(11-7-16)25(27,28)29/h1-14H,15H2
InChIKeyIFRVPQXGVXDXFT-UHFFFAOYSA-N
MW496.88 g/mol
LogP6.07
Rot. Bonds5

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

7-(4-chlorophenyl)-8-phenoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 59716849) has the molecular formula C25H16ClF3N4O2 and a molecular weight of 496.88 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-8-phenoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-8-phenoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID59716849
Molecular FormulaC25H16ClF3N4O2
Molecular Weight496.88 g/mol
Exact Mass496.09
IUPAC Name7-(4-chlorophenyl)-8-phenoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1n(Cc2ccc(C(F)(F)F)cc2)nc2c(Oc3ccccc3)c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C25H16ClF3N4O2/c26-19-12-8-17(9-13-19)21-14-30-33-23(22(21)35-20-4-2-1-3-5-20)31-32(24(33)34)15-16-6-10-18(11-7-16)25(27,28)29/h1-14H,15H2
InChIKeyIFRVPQXGVXDXFT-UHFFFAOYSA-N
XLogP6.07
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.88
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-8-phenoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 7-(4-chlorophenyl)-8-phenoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 59716849) is 7-(4-chlorophenyl)-8-phenoxy-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-phenoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 7-(4-chlorophenyl)-8-phenoxy-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(Oc3ccccc3)c(-c3ccc(Cl)cc3)cnn12.
What is the InChIKey of 7-(4-chlorophenyl)-8-phenoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is IFRVPQXGVXDXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N4O2/c26-19-12-8-17(9-13-19)21-14-30-33-23(22(21)35-20-4-2-1-3-5-20)31-32(24(33)34)15-16-6-10-18(11-7-16)25(27,28)29/h1-14H,15H2.
What are the key properties of 7-(4-chlorophenyl)-8-phenoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
7-(4-chlorophenyl)-8-phenoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 496.88 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-8-phenoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 59716849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).