2-[4-[(5-tert-butyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C18H15FN6O4 — CID 167430096

IUPAC2-[4-[(5-tert-butyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C)(C)c1cc(Oc2ccc(-n3nc(C#N)c(=O)[nH]c3=O)cc2F)n[nH]c1=O
InChIInChI=1S/C18H15FN6O4/c1-18(2,3)10-7-14(22-23-15(10)26)29-13-5-4-9(6-11(13)19)25-17(28)21-16(27)12(8-20)24-25/h4-7H,1-3H3,(H,23,26)(H,21,27,28)
InChIKeyIOXWDBCWTXVXQK-UHFFFAOYSA-N
MW398.35 g/mol
LogP1.10
Rot. Bonds3

About 2-[4-[(5-tert-butyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[4-[(5-tert-butyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167430096) has the molecular formula C18H15FN6O4 and a molecular weight of 398.35 g/mol. Its IUPAC name is 2-[4-[(5-tert-butyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[4-[(5-tert-butyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID167430096
Molecular FormulaC18H15FN6O4
Molecular Weight398.35 g/mol
Exact Mass398.11
IUPAC Name2-[4-[(5-tert-butyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C)(C)c1cc(Oc2ccc(-n3nc(C#N)c(=O)[nH]c3=O)cc2F)n[nH]c1=O
InChIInChI=1S/C18H15FN6O4/c1-18(2,3)10-7-14(22-23-15(10)26)29-13-5-4-9(6-11(13)19)25-17(28)21-16(27)12(8-20)24-25/h4-7H,1-3H3,(H,23,26)(H,21,27,28)
InChIKeyIOXWDBCWTXVXQK-UHFFFAOYSA-N
XLogP1.10
TPSA146.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(5-tert-butyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

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Related Compounds

2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 2774699
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 15981237
2-[4-[2-cyano-2-(4-fluorophenyl)ethyl]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 70472326
2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155268696
2-[4-[[5-(1-acetylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 166847864
2-[3,5-dichloro-4-(4-fluoro-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 163293756
2-[3,5-dichloro-4-[(5-morpholin-4-yl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155296057
2-[3,5-dichloro-4-[[6-oxo-5-[(4-prop-1-en-2-ylphenyl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 162482087
2-[3-bromo-5-chloro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 166007594
2-[2,5-dichloro-4-[[5-(cyclopentylmethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 167126281
2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 162137288
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-tert-butyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[4-[(5-tert-butyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 167430096) is 2-[4-[(5-tert-butyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[4-[(5-tert-butyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[4-[(5-tert-butyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC(C)(C)c1cc(Oc2ccc(-n3nc(C#N)c(=O)[nH]c3=O)cc2F)n[nH]c1=O.
What is the InChIKey of 2-[4-[(5-tert-butyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is IOXWDBCWTXVXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O4/c1-18(2,3)10-7-14(22-23-15(10)26)29-13-5-4-9(6-11(13)19)25-17(28)21-16(27)12(8-20)24-25/h4-7H,1-3H3,(H,23,26)(H,21,27,28).
What are the key properties of 2-[4-[(5-tert-butyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[4-[(5-tert-butyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 398.35 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-tert-butyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167430096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).