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

C18H14Cl2N6O4 — CID 153374456

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

2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 153374456) has the molecular formula C18H14Cl2N6O4 and a molecular weight of 449.25 g/mol. Its IUPAC name is 2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• PubChem CID: 153374456
• Molecular Formula: C18H14Cl2N6O4
• Molecular Weight: 449.25 g/mol
• Exact Mass: 448.05
• IUPAC Name: 2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• SMILES: Cc1c(-n2nc(C#N)c(=O)[nH]c2=O)cc(Cl)c(Oc2cc(C(C)C)c(=O)[nH]n2)c1Cl
• InChI: InChI=1S/C18H14Cl2N6O4/c1-7(2)9-4-13(23-24-16(9)27)30-15-10(19)5-12(8(3)14(15)20)26-18(29)22-17(28)11(6-21)25-26/h4-5,7H,1-3H3,(H,24,27)(H,22,28,29)
• InChIKey: YRIGGMIPFZGRBH-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 146.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.25
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 153374456) is 2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-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-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The canonical SMILES for 2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is Cc1c(-n2nc(C#N)c(=O)[nH]c2=O)cc(Cl)c(Oc2cc(C(C)C)c(=O)[nH]n2)c1Cl.

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

The InChIKey is YRIGGMIPFZGRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N6O4/c1-7(2)9-4-13(23-24-16(9)27)30-15-10(19)5-12(8(3)14(15)20)26-18(29)22-17(28)11(6-21)25-26/h4-5,7H,1-3H3,(H,24,27)(H,22,28,29).

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

2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 449.25 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 153374456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).