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

C18H14Cl2N6O4 — CID 91005954

IUPAC2-[3,5-dichloro-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1c(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c(=O)c1C(C)C
InChIInChI=1S/C18H14Cl2N6O4/c1-7(2)13-8(3)17(24-23-16(13)28)30-14-10(19)4-9(5-11(14)20)26-18(29)22-15(27)12(6-21)25-26/h4-5,7H,1-3H3,(H,23,28)(H,22,27,29)
InChIKeyANSIVKJOSNYCIR-UHFFFAOYSA-N
MW449.25 g/mol
LogP2.41
Rot. Bonds4

About 2-[3,5-dichloro-4-[(4-methyl-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-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 91005954) has the molecular formula C18H14Cl2N6O4 and a molecular weight of 449.25 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID91005954
Molecular FormulaC18H14Cl2N6O4
Molecular Weight449.25 g/mol
Exact Mass448.05
IUPAC Name2-[3,5-dichloro-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1c(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c(=O)c1C(C)C
InChIInChI=1S/C18H14Cl2N6O4/c1-7(2)13-8(3)17(24-23-16(13)28)30-14-10(19)4-9(5-11(14)20)26-18(29)22-15(27)12(6-21)25-26/h4-5,7H,1-3H3,(H,23,28)(H,22,27,29)
InChIKeyANSIVKJOSNYCIR-UHFFFAOYSA-N
XLogP2.41
TPSA146.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.25
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(4-methyl-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-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 91005954) is 2-[3,5-dichloro-4-[(4-methyl-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-4-[(4-methyl-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-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is Cc1c(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c(=O)c1C(C)C.
What is the InChIKey of 2-[3,5-dichloro-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is ANSIVKJOSNYCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N6O4/c1-7(2)13-8(3)17(24-23-16(13)28)30-14-10(19)4-9(5-11(14)20)26-18(29)22-15(27)12(6-21)25-26/h4-5,7H,1-3H3,(H,23,28)(H,22,27,29).
What are the key properties of 2-[3,5-dichloro-4-[(4-methyl-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-4-[(4-methyl-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-4-[(4-methyl-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 91005954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).