2-[3,5-dichloro-4-[[6-oxo-5-[(4-prop-1-en-2-ylphenyl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C24H16Cl2N6O4 — CID 162482087

About 2-[3,5-dichloro-4-[[6-oxo-5-[(4-prop-1-en-2-ylphenyl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[[6-oxo-5-[(4-prop-1-en-2-ylphenyl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 162482087) has the molecular formula C24H16Cl2N6O4 and a molecular weight of 523.34 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[6-oxo-5-[(4-prop-1-en-2-ylphenyl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[[6-oxo-5-[(4-prop-1-en-2-ylphenyl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• PubChem CID: 162482087
• Molecular Formula: C24H16Cl2N6O4
• Molecular Weight: 523.34 g/mol
• Exact Mass: 522.06
• IUPAC Name: 2-[3,5-dichloro-4-[[6-oxo-5-[(4-prop-1-en-2-ylphenyl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• SMILES: C=C(C)c1ccc(Cc2cc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)n[nH]c2=O)cc1
• InChI: InChI=1S/C24H16Cl2N6O4/c1-12(2)14-5-3-13(4-6-14)7-15-8-20(29-30-22(15)33)36-21-17(25)9-16(10-18(21)26)32-24(35)28-23(34)19(11-27)31-32/h3-6,8-10H,1,7H2,2H3,(H,30,33)(H,28,34,35)
• InChIKey: KAEVJRXKFJYHOA-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 146.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.34
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[6-oxo-5-[(4-prop-1-en-2-ylphenyl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The IUPAC name of 2-[3,5-dichloro-4-[[6-oxo-5-[(4-prop-1-en-2-ylphenyl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 162482087) is 2-[3,5-dichloro-4-[[6-oxo-5-[(4-prop-1-en-2-ylphenyl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

What is the SMILES notation for 2-[3,5-dichloro-4-[[6-oxo-5-[(4-prop-1-en-2-ylphenyl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The canonical SMILES for 2-[3,5-dichloro-4-[[6-oxo-5-[(4-prop-1-en-2-ylphenyl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is C=C(C)c1ccc(Cc2cc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)n[nH]c2=O)cc1.

What is the InChIKey of 2-[3,5-dichloro-4-[[6-oxo-5-[(4-prop-1-en-2-ylphenyl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The InChIKey is KAEVJRXKFJYHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N6O4/c1-12(2)14-5-3-13(4-6-14)7-15-8-20(29-30-22(15)33)36-21-17(25)9-16(10-18(21)26)32-24(35)28-23(34)19(11-27)31-32/h3-6,8-10H,1,7H2,2H3,(H,30,33)(H,28,34,35).

What are the key properties of 2-[3,5-dichloro-4-[[6-oxo-5-[(4-prop-1-en-2-ylphenyl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

2-[3,5-dichloro-4-[[6-oxo-5-[(4-prop-1-en-2-ylphenyl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 523.34 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[[6-oxo-5-[(4-prop-1-en-2-ylphenyl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 162482087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).