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

C26H16ClF3N6O2 — CID 25024129

IUPAC4-[7-(4-chlorophenyl)-3-(hydroxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(C(F)(F)F)cn3)n3c(CO)nnc23)cc1
InChIInChI=1S/C26H16ClF3N6O2/c27-19-8-5-17(6-9-19)23-22(16-3-1-15(11-31)2-4-16)24-34-33-21(14-37)36(24)35(25(23)38)13-20-10-7-18(12-32-20)26(28,29)30/h1-10,12,37H,13-14H2
InChIKeyOVQQKMYEXFAMLW-UHFFFAOYSA-N
MW536.90 g/mol
LogP4.70
Rot. Bonds5

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

4-[7-(4-chlorophenyl)-3-(hydroxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile (PubChem CID 25024129) has the molecular formula C26H16ClF3N6O2 and a molecular weight of 536.90 g/mol. Its IUPAC name is 4-[7-(4-chlorophenyl)-3-(hydroxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-(4-chlorophenyl)-3-(hydroxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile
PubChem CID25024129
Molecular FormulaC26H16ClF3N6O2
Molecular Weight536.90 g/mol
Exact Mass536.10
IUPAC Name4-[7-(4-chlorophenyl)-3-(hydroxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(C(F)(F)F)cn3)n3c(CO)nnc23)cc1
InChIInChI=1S/C26H16ClF3N6O2/c27-19-8-5-17(6-9-19)23-22(16-3-1-15(11-31)2-4-16)24-34-33-21(14-37)36(24)35(25(23)38)13-20-10-7-18(12-32-20)26(28,29)30/h1-10,12,37H,13-14H2
InChIKeyOVQQKMYEXFAMLW-UHFFFAOYSA-N
XLogP4.70
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.90
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-chlorophenyl)-3-(hydroxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile?
The IUPAC name of 4-[7-(4-chlorophenyl)-3-(hydroxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile (CID 25024129) is 4-[7-(4-chlorophenyl)-3-(hydroxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile.
What is the SMILES notation for 4-[7-(4-chlorophenyl)-3-(hydroxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile?
The canonical SMILES for 4-[7-(4-chlorophenyl)-3-(hydroxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile is N#Cc1ccc(-c2c(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(C(F)(F)F)cn3)n3c(CO)nnc23)cc1.
What is the InChIKey of 4-[7-(4-chlorophenyl)-3-(hydroxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile?
The InChIKey is OVQQKMYEXFAMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF3N6O2/c27-19-8-5-17(6-9-19)23-22(16-3-1-15(11-31)2-4-16)24-34-33-21(14-37)36(24)35(25(23)38)13-20-10-7-18(12-32-20)26(28,29)30/h1-10,12,37H,13-14H2.
What are the key properties of 4-[7-(4-chlorophenyl)-3-(hydroxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile?
4-[7-(4-chlorophenyl)-3-(hydroxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile has a molecular weight of 536.90 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-chlorophenyl)-3-(hydroxymethyl)-6-oxo-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]benzonitrile is sourced from PubChem (CID 25024129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).