7-(4-chlorophenyl)-5-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione

C24H16ClF3N6O2 — CID 11785582

IUPAC7-(4-chlorophenyl)-5-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione
SMILESCn1c(=O)c(-c2ccc(Cl)cc2)c(-c2ccncc2)c2nn(Cc3ccc(C(F)(F)F)nc3)c(=O)n21
InChIInChI=1S/C24H16ClF3N6O2/c1-32-22(35)20(15-3-5-17(25)6-4-15)19(16-8-10-29-11-9-16)21-31-33(23(36)34(21)32)13-14-2-7-18(30-12-14)24(26,27)28/h2-12H,13H2,1H3
InChIKeyVUVVUNWNTORMDJ-UHFFFAOYSA-N
MW512.88 g/mol
LogP4.04
Rot. Bonds4

About 7-(4-chlorophenyl)-5-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione

7-(4-chlorophenyl)-5-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione (PubChem CID 11785582) has the molecular formula C24H16ClF3N6O2 and a molecular weight of 512.88 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione.

Molecular Properties

Compound Name7-(4-chlorophenyl)-5-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione
PubChem CID11785582
Molecular FormulaC24H16ClF3N6O2
Molecular Weight512.88 g/mol
Exact Mass512.10
IUPAC Name7-(4-chlorophenyl)-5-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione
SMILESCn1c(=O)c(-c2ccc(Cl)cc2)c(-c2ccncc2)c2nn(Cc3ccc(C(F)(F)F)nc3)c(=O)n21
InChIInChI=1S/C24H16ClF3N6O2/c1-32-22(35)20(15-3-5-17(25)6-4-15)19(16-8-10-29-11-9-16)21-31-33(23(36)34(21)32)13-14-2-7-18(30-12-14)24(26,27)28/h2-12H,13H2,1H3
InChIKeyVUVVUNWNTORMDJ-UHFFFAOYSA-N
XLogP4.04
TPSA87.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.88
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-(4-chlorophenyl)-5-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione?
The IUPAC name of 7-(4-chlorophenyl)-5-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione (CID 11785582) is 7-(4-chlorophenyl)-5-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione.
What is the SMILES notation for 7-(4-chlorophenyl)-5-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione?
The canonical SMILES for 7-(4-chlorophenyl)-5-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione is Cn1c(=O)c(-c2ccc(Cl)cc2)c(-c2ccncc2)c2nn(Cc3ccc(C(F)(F)F)nc3)c(=O)n21.
What is the InChIKey of 7-(4-chlorophenyl)-5-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione?
The InChIKey is VUVVUNWNTORMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N6O2/c1-32-22(35)20(15-3-5-17(25)6-4-15)19(16-8-10-29-11-9-16)21-31-33(23(36)34(21)32)13-14-2-7-18(30-12-14)24(26,27)28/h2-12H,13H2,1H3.
What are the key properties of 7-(4-chlorophenyl)-5-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione?
7-(4-chlorophenyl)-5-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione has a molecular weight of 512.88 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-5-methyl-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione is sourced from PubChem (CID 11785582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).