2-[3,5-dichloro-4-[[1-(4-methylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione

C22H15Cl2FN4O4 — CID 164562303

IUPAC2-[3,5-dichloro-4-[[1-(4-methylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCc1ccc(-n2cc(Oc3c(Cl)cc(-n4nc(CF)c(=O)[nH]c4=O)cc3Cl)ccc2=O)cc1
InChIInChI=1S/C22H15Cl2FN4O4/c1-12-2-4-13(5-3-12)28-11-15(6-7-19(28)30)33-20-16(23)8-14(9-17(20)24)29-22(32)26-21(31)18(10-25)27-29/h2-9,11H,10H2,1H3,(H,26,31,32)
InChIKeyKRHPJIZQJZXACR-UHFFFAOYSA-N
MW489.29 g/mol
LogP3.95
Rot. Bonds5

About 2-[3,5-dichloro-4-[[1-(4-methylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[[1-(4-methylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione (PubChem CID 164562303) has the molecular formula C22H15Cl2FN4O4 and a molecular weight of 489.29 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[1-(4-methylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[1-(4-methylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
PubChem CID164562303
Molecular FormulaC22H15Cl2FN4O4
Molecular Weight489.29 g/mol
Exact Mass488.05
IUPAC Name2-[3,5-dichloro-4-[[1-(4-methylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCc1ccc(-n2cc(Oc3c(Cl)cc(-n4nc(CF)c(=O)[nH]c4=O)cc3Cl)ccc2=O)cc1
InChIInChI=1S/C22H15Cl2FN4O4/c1-12-2-4-13(5-3-12)28-11-15(6-7-19(28)30)33-20-16(23)8-14(9-17(20)24)29-22(32)26-21(31)18(10-25)27-29/h2-9,11H,10H2,1H3,(H,26,31,32)
InChIKeyKRHPJIZQJZXACR-UHFFFAOYSA-N
XLogP3.95
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.29
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[1-(4-methylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[[1-(4-methylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione (CID 164562303) is 2-[3,5-dichloro-4-[[1-(4-methylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[[1-(4-methylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[[1-(4-methylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione is Cc1ccc(-n2cc(Oc3c(Cl)cc(-n4nc(CF)c(=O)[nH]c4=O)cc3Cl)ccc2=O)cc1.
What is the InChIKey of 2-[3,5-dichloro-4-[[1-(4-methylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is KRHPJIZQJZXACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2FN4O4/c1-12-2-4-13(5-3-12)28-11-15(6-7-19(28)30)33-20-16(23)8-14(9-17(20)24)29-22(32)26-21(31)18(10-25)27-29/h2-9,11H,10H2,1H3,(H,26,31,32).
What are the key properties of 2-[3,5-dichloro-4-[[1-(4-methylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[[1-(4-methylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 489.29 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[1-(4-methylphenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 164562303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).