3-fluoro-5-[4-oxo-3-[[3-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]pyridazin-1-yl]benzonitrile

C23H19FN6O — CID 67321849

IUPAC3-fluoro-5-[4-oxo-3-[[3-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]pyridazin-1-yl]benzonitrile
SMILESCCCc1nc(-c2cccc(Cc3nn(-c4cc(F)cc(C#N)c4)ccc3=O)c2)n[nH]1
InChIInChI=1S/C23H19FN6O/c1-2-4-22-26-23(28-27-22)17-6-3-5-15(9-17)12-20-21(31)7-8-30(29-20)19-11-16(14-25)10-18(24)13-19/h3,5-11,13H,2,4,12H2,1H3,(H,26,27,28)
InChIKeyDDFJCRUOXAVVJP-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.57
Rot. Bonds6

About 3-fluoro-5-[4-oxo-3-[[3-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]pyridazin-1-yl]benzonitrile

3-fluoro-5-[4-oxo-3-[[3-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]pyridazin-1-yl]benzonitrile (PubChem CID 67321849) has the molecular formula C23H19FN6O and a molecular weight of 414.44 g/mol. Its IUPAC name is 3-fluoro-5-[4-oxo-3-[[3-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]pyridazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[4-oxo-3-[[3-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]pyridazin-1-yl]benzonitrile
PubChem CID67321849
Molecular FormulaC23H19FN6O
Molecular Weight414.44 g/mol
Exact Mass414.16
IUPAC Name3-fluoro-5-[4-oxo-3-[[3-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]pyridazin-1-yl]benzonitrile
SMILESCCCc1nc(-c2cccc(Cc3nn(-c4cc(F)cc(C#N)c4)ccc3=O)c2)n[nH]1
InChIInChI=1S/C23H19FN6O/c1-2-4-22-26-23(28-27-22)17-6-3-5-15(9-17)12-20-21(31)7-8-30(29-20)19-11-16(14-25)10-18(24)13-19/h3,5-11,13H,2,4,12H2,1H3,(H,26,27,28)
InChIKeyDDFJCRUOXAVVJP-UHFFFAOYSA-N
XLogP3.57
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-5-[4-oxo-3-[[3-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]pyridazin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-oxo-3-[[3-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]pyridazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[4-oxo-3-[[3-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]pyridazin-1-yl]benzonitrile (CID 67321849) is 3-fluoro-5-[4-oxo-3-[[3-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]pyridazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[4-oxo-3-[[3-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]pyridazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[4-oxo-3-[[3-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]pyridazin-1-yl]benzonitrile is CCCc1nc(-c2cccc(Cc3nn(-c4cc(F)cc(C#N)c4)ccc3=O)c2)n[nH]1.
What is the InChIKey of 3-fluoro-5-[4-oxo-3-[[3-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]pyridazin-1-yl]benzonitrile?
The InChIKey is DDFJCRUOXAVVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O/c1-2-4-22-26-23(28-27-22)17-6-3-5-15(9-17)12-20-21(31)7-8-30(29-20)19-11-16(14-25)10-18(24)13-19/h3,5-11,13H,2,4,12H2,1H3,(H,26,27,28).
What are the key properties of 3-fluoro-5-[4-oxo-3-[[3-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]pyridazin-1-yl]benzonitrile?
3-fluoro-5-[4-oxo-3-[[3-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]pyridazin-1-yl]benzonitrile has a molecular weight of 414.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[4-oxo-3-[[3-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]pyridazin-1-yl]benzonitrile is sourced from PubChem (CID 67321849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).