7-(4-chlorophenyl)-6-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C24H16ClF3N6O — CID 11988884

IUPAC7-(4-chlorophenyl)-6-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCc1nn2c(=O)n(Cc3ccc(C(F)(F)F)nc3)nc2c(-c2ccncc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H16ClF3N6O/c1-14-20(16-3-5-18(25)6-4-16)21(17-8-10-29-11-9-17)22-32-33(23(35)34(22)31-14)13-15-2-7-19(30-12-15)24(26,27)28/h2-12H,13H2,1H3
InChIKeyFYKOHAALTGDKNQ-UHFFFAOYSA-N
MW496.88 g/mol
LogP5.04
Rot. Bonds4

About 7-(4-chlorophenyl)-6-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

7-(4-chlorophenyl)-6-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 11988884) has the molecular formula C24H16ClF3N6O and a molecular weight of 496.88 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-6-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-6-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID11988884
Molecular FormulaC24H16ClF3N6O
Molecular Weight496.88 g/mol
Exact Mass496.10
IUPAC Name7-(4-chlorophenyl)-6-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCc1nn2c(=O)n(Cc3ccc(C(F)(F)F)nc3)nc2c(-c2ccncc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H16ClF3N6O/c1-14-20(16-3-5-18(25)6-4-16)21(17-8-10-29-11-9-17)22-32-33(23(35)34(22)31-14)13-15-2-7-19(30-12-15)24(26,27)28/h2-12H,13H2,1H3
InChIKeyFYKOHAALTGDKNQ-UHFFFAOYSA-N
XLogP5.04
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.88
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(4-chlorophenyl)-6-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-6-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 7-(4-chlorophenyl)-6-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 11988884) is 7-(4-chlorophenyl)-6-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 7-(4-chlorophenyl)-6-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 7-(4-chlorophenyl)-6-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is Cc1nn2c(=O)n(Cc3ccc(C(F)(F)F)nc3)nc2c(-c2ccncc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-6-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is FYKOHAALTGDKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N6O/c1-14-20(16-3-5-18(25)6-4-16)21(17-8-10-29-11-9-17)22-32-33(23(35)34(22)31-14)13-15-2-7-19(30-12-15)24(26,27)28/h2-12H,13H2,1H3.
What are the key properties of 7-(4-chlorophenyl)-6-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
7-(4-chlorophenyl)-6-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 496.88 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-6-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 11988884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).