2-[3,5-dichloro-4-[[5-(2-methyl-4-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one

C20H14Cl2N6O3 — CID 158552635

IUPAC2-[3,5-dichloro-4-[[5-(2-methyl-4-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one
SMILESC=C1C=NN(c2cc(Cl)c(Oc3cc(-c4ccnc(C)c4)c(=O)[nH]n3)c(Cl)c2)C(=O)N1
InChIInChI=1S/C20H14Cl2N6O3/c1-10-5-12(3-4-23-10)14-8-17(26-27-19(14)29)31-18-15(21)6-13(7-16(18)22)28-20(30)25-11(2)9-24-28/h3-9H,2H2,1H3,(H,25,30)(H,27,29)
InChIKeyFKUPGLVFPWTMPA-UHFFFAOYSA-N
MW457.28 g/mol
LogP4.27
Rot. Bonds4

About 2-[3,5-dichloro-4-[[5-(2-methyl-4-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one

2-[3,5-dichloro-4-[[5-(2-methyl-4-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one (PubChem CID 158552635) has the molecular formula C20H14Cl2N6O3 and a molecular weight of 457.28 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[5-(2-methyl-4-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[5-(2-methyl-4-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one
PubChem CID158552635
Molecular FormulaC20H14Cl2N6O3
Molecular Weight457.28 g/mol
Exact Mass456.05
IUPAC Name2-[3,5-dichloro-4-[[5-(2-methyl-4-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one
SMILESC=C1C=NN(c2cc(Cl)c(Oc3cc(-c4ccnc(C)c4)c(=O)[nH]n3)c(Cl)c2)C(=O)N1
InChIInChI=1S/C20H14Cl2N6O3/c1-10-5-12(3-4-23-10)14-8-17(26-27-19(14)29)31-18-15(21)6-13(7-16(18)22)28-20(30)25-11(2)9-24-28/h3-9H,2H2,1H3,(H,25,30)(H,27,29)
InChIKeyFKUPGLVFPWTMPA-UHFFFAOYSA-N
XLogP4.27
TPSA112.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3,5-dichloro-4-[[5-(2-methyl-4-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[5-(2-methyl-4-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one?
The IUPAC name of 2-[3,5-dichloro-4-[[5-(2-methyl-4-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one (CID 158552635) is 2-[3,5-dichloro-4-[[5-(2-methyl-4-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one.
What is the SMILES notation for 2-[3,5-dichloro-4-[[5-(2-methyl-4-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one?
The canonical SMILES for 2-[3,5-dichloro-4-[[5-(2-methyl-4-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one is C=C1C=NN(c2cc(Cl)c(Oc3cc(-c4ccnc(C)c4)c(=O)[nH]n3)c(Cl)c2)C(=O)N1.
What is the InChIKey of 2-[3,5-dichloro-4-[[5-(2-methyl-4-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one?
The InChIKey is FKUPGLVFPWTMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N6O3/c1-10-5-12(3-4-23-10)14-8-17(26-27-19(14)29)31-18-15(21)6-13(7-16(18)22)28-20(30)25-11(2)9-24-28/h3-9H,2H2,1H3,(H,25,30)(H,27,29).
What are the key properties of 2-[3,5-dichloro-4-[[5-(2-methyl-4-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one?
2-[3,5-dichloro-4-[[5-(2-methyl-4-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one has a molecular weight of 457.28 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[5-(2-methyl-4-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one is sourced from PubChem (CID 158552635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).