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

C21H13Cl2FN4O4 — CID 164562293

IUPAC2-[3,5-dichloro-4-[(6-oxo-1-phenyl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(-c2cc(Cl)c(Oc3ccc(=O)n(-c4ccccc4)c3)c(Cl)c2)nc1CF
InChIInChI=1S/C21H13Cl2FN4O4/c22-15-8-13(28-21(31)25-20(30)17(10-24)26-28)9-16(23)19(15)32-14-6-7-18(29)27(11-14)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,25,30,31)
InChIKeyIFRARAWTDBBNPA-UHFFFAOYSA-N
MW475.26 g/mol
LogP3.64
Rot. Bonds5

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

2-[3,5-dichloro-4-[(6-oxo-1-phenyl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione (PubChem CID 164562293) has the molecular formula C21H13Cl2FN4O4 and a molecular weight of 475.26 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-1-phenyl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(6-oxo-1-phenyl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
PubChem CID164562293
Molecular FormulaC21H13Cl2FN4O4
Molecular Weight475.26 g/mol
Exact Mass474.03
IUPAC Name2-[3,5-dichloro-4-[(6-oxo-1-phenyl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(-c2cc(Cl)c(Oc3ccc(=O)n(-c4ccccc4)c3)c(Cl)c2)nc1CF
InChIInChI=1S/C21H13Cl2FN4O4/c22-15-8-13(28-21(31)25-20(30)17(10-24)26-28)9-16(23)19(15)32-14-6-7-18(29)27(11-14)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,25,30,31)
InChIKeyIFRARAWTDBBNPA-UHFFFAOYSA-N
XLogP3.64
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.26
LogP ≤ 53.64
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-[(6-oxo-1-phenyl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-1-phenyl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione (CID 164562293) is 2-[3,5-dichloro-4-[(6-oxo-1-phenyl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[(6-oxo-1-phenyl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[(6-oxo-1-phenyl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione is O=c1[nH]c(=O)n(-c2cc(Cl)c(Oc3ccc(=O)n(-c4ccccc4)c3)c(Cl)c2)nc1CF.
What is the InChIKey of 2-[3,5-dichloro-4-[(6-oxo-1-phenyl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is IFRARAWTDBBNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2FN4O4/c22-15-8-13(28-21(31)25-20(30)17(10-24)26-28)9-16(23)19(15)32-14-6-7-18(29)27(11-14)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,25,30,31).
What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-1-phenyl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(6-oxo-1-phenyl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 475.26 g/mol, XLogP of 3.64, 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-[(6-oxo-1-phenyl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 164562293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).