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

C18H17Cl2N5O6S — CID 155268249

IUPAC2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(CS(C)(=O)=O)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C18H17Cl2N5O6S/c1-8(2)10-6-14(22-23-16(10)26)31-15-11(19)4-9(5-12(15)20)25-18(28)21-17(27)13(24-25)7-32(3,29)30/h4-6,8H,7H2,1-3H3,(H,23,26)(H,21,27,28)
InChIKeyJEQQBZZQCUBFKC-UHFFFAOYSA-N
MW502.34 g/mol
LogP1.77
Rot. Bonds6

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

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione (PubChem CID 155268249) has the molecular formula C18H17Cl2N5O6S and a molecular weight of 502.34 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-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]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione
PubChem CID155268249
Molecular FormulaC18H17Cl2N5O6S
Molecular Weight502.34 g/mol
Exact Mass501.03
IUPAC Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(CS(C)(=O)=O)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C18H17Cl2N5O6S/c1-8(2)10-6-14(22-23-16(10)26)31-15-11(19)4-9(5-12(15)20)25-18(28)21-17(27)13(24-25)7-32(3,29)30/h4-6,8H,7H2,1-3H3,(H,23,26)(H,21,27,28)
InChIKeyJEQQBZZQCUBFKC-UHFFFAOYSA-N
XLogP1.77
TPSA156.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.34
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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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]-6-(methylsulfonylmethyl)-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]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione (CID 155268249) is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-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]-6-(methylsulfonylmethyl)-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]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione is CC(C)c1cc(Oc2c(Cl)cc(-n3nc(CS(C)(=O)=O)c(=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]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is JEQQBZZQCUBFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O6S/c1-8(2)10-6-14(22-23-16(10)26)31-15-11(19)4-9(5-12(15)20)25-18(28)21-17(27)13(24-25)7-32(3,29)30/h4-6,8H,7H2,1-3H3,(H,23,26)(H,21,27,28).
What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 502.34 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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]-6-(methylsulfonylmethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 155268249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).