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

C17H14Cl2FN5O4 — CID 163293518

IUPAC6-amino-2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESCC(C)n1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)cc(F)c1=O
InChIInChI=1S/C17H14Cl2FN5O4/c1-7(2)24-6-9(5-12(20)16(24)27)29-13-10(18)3-8(4-11(13)19)25-17(28)22-15(26)14(21)23-25/h3-7H,1-2H3,(H2,21,23)(H,22,26,28)
InChIKeyVCRDZSVDGNSBRA-UHFFFAOYSA-N
MW442.23 g/mol
LogP2.48
Rot. Bonds4

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

6-amino-2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 163293518) has the molecular formula C17H14Cl2FN5O4 and a molecular weight of 442.23 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-amino-2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID163293518
Molecular FormulaC17H14Cl2FN5O4
Molecular Weight442.23 g/mol
Exact Mass441.04
IUPAC Name6-amino-2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESCC(C)n1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)cc(F)c1=O
InChIInChI=1S/C17H14Cl2FN5O4/c1-7(2)24-6-9(5-12(20)16(24)27)29-13-10(18)3-8(4-11(13)19)25-17(28)22-15(26)14(21)23-25/h3-7H,1-2H3,(H2,21,23)(H,22,26,28)
InChIKeyVCRDZSVDGNSBRA-UHFFFAOYSA-N
XLogP2.48
TPSA125.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.23
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-amino-2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-1,2,4-triazine-3,5-dione (CID 163293518) is 6-amino-2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-amino-2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-amino-2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-1,2,4-triazine-3,5-dione is CC(C)n1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)cc(F)c1=O.
What is the InChIKey of 6-amino-2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is VCRDZSVDGNSBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN5O4/c1-7(2)24-6-9(5-12(20)16(24)27)29-13-10(18)3-8(4-11(13)19)25-17(28)22-15(26)14(21)23-25/h3-7H,1-2H3,(H2,21,23)(H,22,26,28).
What are the key properties of 6-amino-2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
6-amino-2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 442.23 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 163293518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).