4-[2-ethyl-8-(4-methylphenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dioxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile

C29H23F3N6O2 — CID 72793173

IUPAC4-[2-ethyl-8-(4-methylphenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dioxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile
SMILESCCn1nc2c(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIInChI=1S/C29H23F3N6O2/c1-4-36-28(40)38-26(35-36)24(20-9-5-17(2)6-10-20)25(21-11-7-19(15-33)8-12-21)27(39)37(38)16-22-13-14-23(29(30,31)32)34-18(22)3/h5-14H,4,16H2,1-3H3
InChIKeyUOPZFIQCDUPXJE-UHFFFAOYSA-N
MW544.54 g/mol
LogP4.96
Rot. Bonds5

About 4-[2-ethyl-8-(4-methylphenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dioxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile

4-[2-ethyl-8-(4-methylphenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dioxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile (PubChem CID 72793173) has the molecular formula C29H23F3N6O2 and a molecular weight of 544.54 g/mol. Its IUPAC name is 4-[2-ethyl-8-(4-methylphenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dioxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-ethyl-8-(4-methylphenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dioxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile
PubChem CID72793173
Molecular FormulaC29H23F3N6O2
Molecular Weight544.54 g/mol
Exact Mass544.18
IUPAC Name4-[2-ethyl-8-(4-methylphenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dioxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile
SMILESCCn1nc2c(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIInChI=1S/C29H23F3N6O2/c1-4-36-28(40)38-26(35-36)24(20-9-5-17(2)6-10-20)25(21-11-7-19(15-33)8-12-21)27(39)37(38)16-22-13-14-23(29(30,31)32)34-18(22)3/h5-14H,4,16H2,1-3H3
InChIKeyUOPZFIQCDUPXJE-UHFFFAOYSA-N
XLogP4.96
TPSA97.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.54
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-8-(4-methylphenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dioxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile?
The IUPAC name of 4-[2-ethyl-8-(4-methylphenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dioxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile (CID 72793173) is 4-[2-ethyl-8-(4-methylphenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dioxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile.
What is the SMILES notation for 4-[2-ethyl-8-(4-methylphenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dioxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile?
The canonical SMILES for 4-[2-ethyl-8-(4-methylphenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dioxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile is CCn1nc2c(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O.
What is the InChIKey of 4-[2-ethyl-8-(4-methylphenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dioxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile?
The InChIKey is UOPZFIQCDUPXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O2/c1-4-36-28(40)38-26(35-36)24(20-9-5-17(2)6-10-20)25(21-11-7-19(15-33)8-12-21)27(39)37(38)16-22-13-14-23(29(30,31)32)34-18(22)3/h5-14H,4,16H2,1-3H3.
What are the key properties of 4-[2-ethyl-8-(4-methylphenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dioxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile?
4-[2-ethyl-8-(4-methylphenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dioxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile has a molecular weight of 544.54 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-8-(4-methylphenyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dioxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile is sourced from PubChem (CID 72793173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).