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

C16H8Cl2F2N6O4 — CID 146894935

IUPAC2-[3,5-dichloro-4-[[5-(2,2-difluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3cc(CC(F)F)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C16H8Cl2F2N6O4/c17-8-3-7(26-16(29)22-15(28)10(5-21)25-26)4-9(18)13(8)30-12-2-6(1-11(19)20)14(27)24-23-12/h2-4,11H,1H2,(H,24,27)(H,22,28,29)
InChIKeyTWLLTZLBBSTCGW-UHFFFAOYSA-N
MW457.18 g/mol
LogP1.78
Rot. Bonds5

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

2-[3,5-dichloro-4-[[5-(2,2-difluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 146894935) has the molecular formula C16H8Cl2F2N6O4 and a molecular weight of 457.18 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[5-(2,2-difluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[5-(2,2-difluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID146894935
Molecular FormulaC16H8Cl2F2N6O4
Molecular Weight457.18 g/mol
Exact Mass456.00
IUPAC Name2-[3,5-dichloro-4-[[5-(2,2-difluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3cc(CC(F)F)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C16H8Cl2F2N6O4/c17-8-3-7(26-16(29)22-15(28)10(5-21)25-26)4-9(18)13(8)30-12-2-6(1-11(19)20)14(27)24-23-12/h2-4,11H,1H2,(H,24,27)(H,22,28,29)
InChIKeyTWLLTZLBBSTCGW-UHFFFAOYSA-N
XLogP1.78
TPSA146.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.18
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3,5-dichloro-4-[[5-(2,2-difluoroethyl)-6-oxo-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-[[5-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 146894935) is 2-[3,5-dichloro-4-[[5-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Oc3cc(CC(F)F)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[[5-(2,2-difluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is TWLLTZLBBSTCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2F2N6O4/c17-8-3-7(26-16(29)22-15(28)10(5-21)25-26)4-9(18)13(8)30-12-2-6(1-11(19)20)14(27)24-23-12/h2-4,11H,1H2,(H,24,27)(H,22,28,29).
What are the key properties of 2-[3,5-dichloro-4-[[5-(2,2-difluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[[5-(2,2-difluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 457.18 g/mol, XLogP of 1.78, 5 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-[[5-(2,2-difluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 146894935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).