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

C21H13Cl2N7O5 — CID 155268696

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

2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 155268696) has the molecular formula C21H13Cl2N7O5 and a molecular weight of 514.29 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• PubChem CID: 155268696
• Molecular Formula: C21H13Cl2N7O5
• Molecular Weight: 514.29 g/mol
• Exact Mass: 513.04
• IUPAC Name: 2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• SMILES: COc1ccc(Cc2cc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)n[nH]c2=O)nc1
• InChI: InChI=1S/C21H13Cl2N7O5/c1-34-13-3-2-11(25-9-13)4-10-5-17(27-28-19(10)31)35-18-14(22)6-12(7-15(18)23)30-21(33)26-20(32)16(8-24)29-30/h2-3,5-7,9H,4H2,1H3,(H,28,31)(H,26,32,33)
• InChIKey: TXSIRTDFZYAHQG-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 168.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.29
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 155268696) is 2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-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-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The canonical SMILES for 2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is COc1ccc(Cc2cc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)n[nH]c2=O)nc1.

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

The InChIKey is TXSIRTDFZYAHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N7O5/c1-34-13-3-2-11(25-9-13)4-10-5-17(27-28-19(10)31)35-18-14(22)6-12(7-15(18)23)30-21(33)26-20(32)16(8-24)29-30/h2-3,5-7,9H,4H2,1H3,(H,28,31)(H,26,32,33).

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

2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 514.29 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 155268696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).