4-[8-(4-chlorophenyl)-3-(hydroxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile

C27H18ClF3N6O2 — CID 25026694

IUPAC4-[8-(4-chlorophenyl)-3-(hydroxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile
SMILESCc1nc(C(F)(F)F)ccc1Cn1c(=O)c(-c2ccc(C#N)cc2)c(-c2ccc(Cl)cc2)c2nnc(CO)n21
InChIInChI=1S/C27H18ClF3N6O2/c1-15-19(8-11-21(33-15)27(29,30)31)13-36-26(39)24(18-4-2-16(12-32)3-5-18)23(17-6-9-20(28)10-7-17)25-35-34-22(14-38)37(25)36/h2-11,38H,13-14H2,1H3
InChIKeyJCNBVYCXOMNSCK-UHFFFAOYSA-N
MW550.93 g/mol
LogP5.01
Rot. Bonds5

About 4-[8-(4-chlorophenyl)-3-(hydroxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile

4-[8-(4-chlorophenyl)-3-(hydroxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile (PubChem CID 25026694) has the molecular formula C27H18ClF3N6O2 and a molecular weight of 550.93 g/mol. Its IUPAC name is 4-[8-(4-chlorophenyl)-3-(hydroxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-(4-chlorophenyl)-3-(hydroxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile
PubChem CID25026694
Molecular FormulaC27H18ClF3N6O2
Molecular Weight550.93 g/mol
Exact Mass550.11
IUPAC Name4-[8-(4-chlorophenyl)-3-(hydroxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile
SMILESCc1nc(C(F)(F)F)ccc1Cn1c(=O)c(-c2ccc(C#N)cc2)c(-c2ccc(Cl)cc2)c2nnc(CO)n21
InChIInChI=1S/C27H18ClF3N6O2/c1-15-19(8-11-21(33-15)27(29,30)31)13-36-26(39)24(18-4-2-16(12-32)3-5-18)23(17-6-9-20(28)10-7-17)25-35-34-22(14-38)37(25)36/h2-11,38H,13-14H2,1H3
InChIKeyJCNBVYCXOMNSCK-UHFFFAOYSA-N
XLogP5.01
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.93
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-chlorophenyl)-3-(hydroxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile?
The IUPAC name of 4-[8-(4-chlorophenyl)-3-(hydroxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile (CID 25026694) is 4-[8-(4-chlorophenyl)-3-(hydroxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile.
What is the SMILES notation for 4-[8-(4-chlorophenyl)-3-(hydroxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile?
The canonical SMILES for 4-[8-(4-chlorophenyl)-3-(hydroxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile is Cc1nc(C(F)(F)F)ccc1Cn1c(=O)c(-c2ccc(C#N)cc2)c(-c2ccc(Cl)cc2)c2nnc(CO)n21.
What is the InChIKey of 4-[8-(4-chlorophenyl)-3-(hydroxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile?
The InChIKey is JCNBVYCXOMNSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF3N6O2/c1-15-19(8-11-21(33-15)27(29,30)31)13-36-26(39)24(18-4-2-16(12-32)3-5-18)23(17-6-9-20(28)10-7-17)25-35-34-22(14-38)37(25)36/h2-11,38H,13-14H2,1H3.
What are the key properties of 4-[8-(4-chlorophenyl)-3-(hydroxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile?
4-[8-(4-chlorophenyl)-3-(hydroxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile has a molecular weight of 550.93 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-chlorophenyl)-3-(hydroxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile is sourced from PubChem (CID 25026694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).