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

C17H11Cl2FN6O4 — CID 153374511

IUPAC2-[3,5-dichloro-2-fluoro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)c(F)c2Cl)n[nH]c1=O
InChIInChI=1S/C17H11Cl2FN6O4/c1-6(2)7-3-11(23-24-15(7)27)30-14-8(18)4-10(13(20)12(14)19)26-17(29)22-16(28)9(5-21)25-26/h3-4,6H,1-2H3,(H,24,27)(H,22,28,29)
InChIKeyVFZKWBRCMSBQJS-UHFFFAOYSA-N
MW453.22 g/mol
LogP2.24
Rot. Bonds4

About 2-[3,5-dichloro-2-fluoro-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-fluoro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 153374511) has the molecular formula C17H11Cl2FN6O4 and a molecular weight of 453.22 g/mol. Its IUPAC name is 2-[3,5-dichloro-2-fluoro-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 Name2-[3,5-dichloro-2-fluoro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID153374511
Molecular FormulaC17H11Cl2FN6O4
Molecular Weight453.22 g/mol
Exact Mass452.02
IUPAC Name2-[3,5-dichloro-2-fluoro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)c(F)c2Cl)n[nH]c1=O
InChIInChI=1S/C17H11Cl2FN6O4/c1-6(2)7-3-11(23-24-15(7)27)30-14-8(18)4-10(13(20)12(14)19)26-17(29)22-16(28)9(5-21)25-26/h3-4,6H,1-2H3,(H,24,27)(H,22,28,29)
InChIKeyVFZKWBRCMSBQJS-UHFFFAOYSA-N
XLogP2.24
TPSA146.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.22
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-2-fluoro-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-fluoro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 153374511) is 2-[3,5-dichloro-2-fluoro-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-fluoro-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-fluoro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)c(F)c2Cl)n[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-2-fluoro-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 VFZKWBRCMSBQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN6O4/c1-6(2)7-3-11(23-24-15(7)27)30-14-8(18)4-10(13(20)12(14)19)26-17(29)22-16(28)9(5-21)25-26/h3-4,6H,1-2H3,(H,24,27)(H,22,28,29).
What are the key properties of 2-[3,5-dichloro-2-fluoro-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-fluoro-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 453.22 g/mol, XLogP of 2.24, 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-fluoro-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 153374511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).