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

C19H9Cl2N7O4 — CID 155302080

IUPAC2-[3,5-dichloro-4-[(6-oxo-5-pyridin-4-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3cc(-c4ccncc4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H9Cl2N7O4/c20-12-5-10(28-19(31)24-18(30)14(8-22)27-28)6-13(21)16(12)32-15-7-11(17(29)26-25-15)9-1-3-23-4-2-9/h1-7H,(H,26,29)(H,24,30,31)
InChIKeyKXVPXCYMMNKSMD-UHFFFAOYSA-N
MW470.23 g/mol
LogP2.04
Rot. Bonds4

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

2-[3,5-dichloro-4-[(6-oxo-5-pyridin-4-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 155302080) has the molecular formula C19H9Cl2N7O4 and a molecular weight of 470.23 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-5-pyridin-4-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(6-oxo-5-pyridin-4-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID155302080
Molecular FormulaC19H9Cl2N7O4
Molecular Weight470.23 g/mol
Exact Mass469.01
IUPAC Name2-[3,5-dichloro-4-[(6-oxo-5-pyridin-4-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3cc(-c4ccncc4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H9Cl2N7O4/c20-12-5-10(28-19(31)24-18(30)14(8-22)27-28)6-13(21)16(12)32-15-7-11(17(29)26-25-15)9-1-3-23-4-2-9/h1-7H,(H,26,29)(H,24,30,31)
InChIKeyKXVPXCYMMNKSMD-UHFFFAOYSA-N
XLogP2.04
TPSA159.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.23
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3,5-dichloro-4-[(6-oxo-5-pyridin-4-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-pyridin-4-yl-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-pyridin-4-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 155302080) is 2-[3,5-dichloro-4-[(6-oxo-5-pyridin-4-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-4-[(6-oxo-5-pyridin-4-yl-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-pyridin-4-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Oc3cc(-c4ccncc4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[(6-oxo-5-pyridin-4-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is KXVPXCYMMNKSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl2N7O4/c20-12-5-10(28-19(31)24-18(30)14(8-22)27-28)6-13(21)16(12)32-15-7-11(17(29)26-25-15)9-1-3-23-4-2-9/h1-7H,(H,26,29)(H,24,30,31).
What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-5-pyridin-4-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[(6-oxo-5-pyridin-4-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 470.23 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(6-oxo-5-pyridin-4-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 155302080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).