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

C16H13Cl2N5O4 — CID 15981238

IUPAC2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C16H13Cl2N5O4/c1-7(2)9-5-13(21-22-15(9)25)27-14-10(17)3-8(4-11(14)18)23-16(26)20-12(24)6-19-23/h3-7H,1-2H3,(H,22,25)(H,20,24,26)
InChIKeyGBAQQDSIAACDRK-UHFFFAOYSA-N
MW410.22 g/mol
LogP2.23
Rot. Bonds4

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

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 15981238) has the molecular formula C16H13Cl2N5O4 and a molecular weight of 410.22 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID15981238
Molecular FormulaC16H13Cl2N5O4
Molecular Weight410.22 g/mol
Exact Mass409.03
IUPAC Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C16H13Cl2N5O4/c1-7(2)9-5-13(21-22-15(9)25)27-14-10(17)3-8(4-11(14)18)23-16(26)20-12(24)6-19-23/h3-7H,1-2H3,(H,22,25)(H,20,24,26)
InChIKeyGBAQQDSIAACDRK-UHFFFAOYSA-N
XLogP2.23
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione (CID 15981238) is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione is CC(C)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is GBAQQDSIAACDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5O4/c1-7(2)9-5-13(21-22-15(9)25)27-14-10(17)3-8(4-11(14)18)23-16(26)20-12(24)6-19-23/h3-7H,1-2H3,(H,22,25)(H,20,24,26).
What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 410.22 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 15981238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).