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

C18H15Cl2FN4O5 — CID 164562307

IUPAC2-[3,5-dichloro-4-[[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCOCCn1cc(Oc2c(Cl)cc(-n3nc(CF)c(=O)[nH]c3=O)cc2Cl)ccc1=O
InChIInChI=1S/C18H15Cl2FN4O5/c1-29-5-4-24-9-11(2-3-15(24)26)30-16-12(19)6-10(7-13(16)20)25-18(28)22-17(27)14(8-21)23-25/h2-3,6-7,9H,4-5,8H2,1H3,(H,22,27,28)
InChIKeySBNDGIOYTHMEDB-UHFFFAOYSA-N
MW457.25 g/mol
LogP2.30
Rot. Bonds7

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

2-[3,5-dichloro-4-[[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione (PubChem CID 164562307) has the molecular formula C18H15Cl2FN4O5 and a molecular weight of 457.25 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
PubChem CID164562307
Molecular FormulaC18H15Cl2FN4O5
Molecular Weight457.25 g/mol
Exact Mass456.04
IUPAC Name2-[3,5-dichloro-4-[[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCOCCn1cc(Oc2c(Cl)cc(-n3nc(CF)c(=O)[nH]c3=O)cc2Cl)ccc1=O
InChIInChI=1S/C18H15Cl2FN4O5/c1-29-5-4-24-9-11(2-3-15(24)26)30-16-12(19)6-10(7-13(16)20)25-18(28)22-17(27)14(8-21)23-25/h2-3,6-7,9H,4-5,8H2,1H3,(H,22,27,28)
InChIKeySBNDGIOYTHMEDB-UHFFFAOYSA-N
XLogP2.30
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.25
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[1-(2-methoxyethyl)-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-(2-methoxyethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione (CID 164562307) is 2-[3,5-dichloro-4-[[1-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione is COCCn1cc(Oc2c(Cl)cc(-n3nc(CF)c(=O)[nH]c3=O)cc2Cl)ccc1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is SBNDGIOYTHMEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN4O5/c1-29-5-4-24-9-11(2-3-15(24)26)30-16-12(19)6-10(7-13(16)20)25-18(28)22-17(27)14(8-21)23-25/h2-3,6-7,9H,4-5,8H2,1H3,(H,22,27,28).
What are the key properties of 2-[3,5-dichloro-4-[[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 457.25 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 164562307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).