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

C18H15Cl2FN4O4 — CID 164562305

IUPAC2-[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCC(C)n1cc(Oc2c(Cl)cc(-n3nc(CF)c(=O)[nH]c3=O)cc2Cl)ccc1=O
InChIInChI=1S/C18H15Cl2FN4O4/c1-9(2)24-8-11(3-4-15(24)26)29-16-12(19)5-10(6-13(16)20)25-18(28)22-17(27)14(7-21)23-25/h3-6,8-9H,7H2,1-2H3,(H,22,27,28)
InChIKeyASMQBQUIOMNQIA-UHFFFAOYSA-N
MW441.25 g/mol
LogP3.23
Rot. Bonds5

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

2-[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione (PubChem CID 164562305) has the molecular formula C18H15Cl2FN4O4 and a molecular weight of 441.25 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
PubChem CID164562305
Molecular FormulaC18H15Cl2FN4O4
Molecular Weight441.25 g/mol
Exact Mass440.05
IUPAC Name2-[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCC(C)n1cc(Oc2c(Cl)cc(-n3nc(CF)c(=O)[nH]c3=O)cc2Cl)ccc1=O
InChIInChI=1S/C18H15Cl2FN4O4/c1-9(2)24-8-11(3-4-15(24)26)29-16-12(19)5-10(6-13(16)20)25-18(28)22-17(27)14(7-21)23-25/h3-6,8-9H,7H2,1-2H3,(H,22,27,28)
InChIKeyASMQBQUIOMNQIA-UHFFFAOYSA-N
XLogP3.23
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.25
LogP ≤ 53.23
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-propan-2-yl-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-propan-2-yl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione (CID 164562305) is 2-[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-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-propan-2-yl-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-propan-2-yl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione is CC(C)n1cc(Oc2c(Cl)cc(-n3nc(CF)c(=O)[nH]c3=O)cc2Cl)ccc1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is ASMQBQUIOMNQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN4O4/c1-9(2)24-8-11(3-4-15(24)26)29-16-12(19)5-10(6-13(16)20)25-18(28)22-17(27)14(7-21)23-25/h3-6,8-9H,7H2,1-2H3,(H,22,27,28).
What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 441.25 g/mol, XLogP of 3.23, 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-propan-2-yl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 164562305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).