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

C21H14Cl2FN5O4 — CID 166847576

IUPAC2-[3,5-dichloro-4-[[5-[(3-fluorophenyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
SMILESCc1nn(-c2cc(Cl)c(Oc3cc(Cc4cccc(F)c4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H14Cl2FN5O4/c1-10-19(30)25-21(32)29(28-10)14-8-15(22)18(16(23)9-14)33-17-7-12(20(31)27-26-17)5-11-3-2-4-13(24)6-11/h2-4,6-9H,5H2,1H3,(H,27,31)(H,25,30,32)
InChIKeyOYYUQWOJGPENBQ-UHFFFAOYSA-N
MW490.28 g/mol
LogP3.14
Rot. Bonds5

About 2-[3,5-dichloro-4-[[5-[(3-fluorophenyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[[5-[(3-fluorophenyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione (PubChem CID 166847576) has the molecular formula C21H14Cl2FN5O4 and a molecular weight of 490.28 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[5-[(3-fluorophenyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[5-[(3-fluorophenyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
PubChem CID166847576
Molecular FormulaC21H14Cl2FN5O4
Molecular Weight490.28 g/mol
Exact Mass489.04
IUPAC Name2-[3,5-dichloro-4-[[5-[(3-fluorophenyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
SMILESCc1nn(-c2cc(Cl)c(Oc3cc(Cc4cccc(F)c4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H14Cl2FN5O4/c1-10-19(30)25-21(32)29(28-10)14-8-15(22)18(16(23)9-14)33-17-7-12(20(31)27-26-17)5-11-3-2-4-13(24)6-11/h2-4,6-9H,5H2,1H3,(H,27,31)(H,25,30,32)
InChIKeyOYYUQWOJGPENBQ-UHFFFAOYSA-N
XLogP3.14
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.28
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3,5-dichloro-4-[[5-[(3-fluorophenyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

2-[3,5-dichloro-4-[[5-[(2R)-3-methylbutan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
CID 158719464
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-[4-[[5-[1-(azetidin-1-yl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione
CID 159398483
6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 155268472
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-(3,5-dichloro-4-methoxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione
CID 166847894
butyl N-[2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
CID 175697461
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-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 59834482
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-methanimidoyl-1,2,4-triazine-3,5-dione
CID 90077926
6-amino-2-[3,5-dichloro-4-[[4-(3-ethylphenyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 155268471
2-[3,5-dichloro-4-[(3-phenyl-1H-indol-5-yl)oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
CID 155720282

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[5-[(3-fluorophenyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[[5-[(3-fluorophenyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione (CID 166847576) is 2-[3,5-dichloro-4-[[5-[(3-fluorophenyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[[5-[(3-fluorophenyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[[5-[(3-fluorophenyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione is Cc1nn(-c2cc(Cl)c(Oc3cc(Cc4cccc(F)c4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[[5-[(3-fluorophenyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is OYYUQWOJGPENBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2FN5O4/c1-10-19(30)25-21(32)29(28-10)14-8-15(22)18(16(23)9-14)33-17-7-12(20(31)27-26-17)5-11-3-2-4-13(24)6-11/h2-4,6-9H,5H2,1H3,(H,27,31)(H,25,30,32).
What are the key properties of 2-[3,5-dichloro-4-[[5-[(3-fluorophenyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[[5-[(3-fluorophenyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 490.28 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[5-[(3-fluorophenyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 166847576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).