2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-hydroxy-6-(methylsulfonylmethyl)-4,5-dihydro-1,2,4-triazin-3-one

C18H19Cl2N5O6S — CID 155276841

IUPAC2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-hydroxy-6-(methylsulfonylmethyl)-4,5-dihydro-1,2,4-triazin-3-one
SMILESCC(C)c1cc(Oc2c(Cl)cc(N3N=C(CS(C)(=O)=O)C(O)NC3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C18H19Cl2N5O6S/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/h4-6,8,17,27H,7H2,1-3H3,(H,21,28)(H,23,26)
InChIKeyWRCUOLUMWIPCME-UHFFFAOYSA-N
MW504.35 g/mol
LogP2.24
Rot. Bonds6

About 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-hydroxy-6-(methylsulfonylmethyl)-4,5-dihydro-1,2,4-triazin-3-one

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-hydroxy-6-(methylsulfonylmethyl)-4,5-dihydro-1,2,4-triazin-3-one (PubChem CID 155276841) has the molecular formula C18H19Cl2N5O6S and a molecular weight of 504.35 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-hydroxy-6-(methylsulfonylmethyl)-4,5-dihydro-1,2,4-triazin-3-one.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-hydroxy-6-(methylsulfonylmethyl)-4,5-dihydro-1,2,4-triazin-3-one
PubChem CID155276841
Molecular FormulaC18H19Cl2N5O6S
Molecular Weight504.35 g/mol
Exact Mass503.04
IUPAC Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-hydroxy-6-(methylsulfonylmethyl)-4,5-dihydro-1,2,4-triazin-3-one
SMILESCC(C)c1cc(Oc2c(Cl)cc(N3N=C(CS(C)(=O)=O)C(O)NC3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C18H19Cl2N5O6S/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/h4-6,8,17,27H,7H2,1-3H3,(H,21,28)(H,23,26)
InChIKeyWRCUOLUMWIPCME-UHFFFAOYSA-N
XLogP2.24
TPSA154.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.35
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]-5-hydroxy-6-(methylsulfonylmethyl)-4,5-dihydro-1,2,4-triazin-3-one?
The IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-hydroxy-6-(methylsulfonylmethyl)-4,5-dihydro-1,2,4-triazin-3-one (CID 155276841) is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-hydroxy-6-(methylsulfonylmethyl)-4,5-dihydro-1,2,4-triazin-3-one.
What is the SMILES notation for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-hydroxy-6-(methylsulfonylmethyl)-4,5-dihydro-1,2,4-triazin-3-one?
The canonical SMILES for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-hydroxy-6-(methylsulfonylmethyl)-4,5-dihydro-1,2,4-triazin-3-one is CC(C)c1cc(Oc2c(Cl)cc(N3N=C(CS(C)(=O)=O)C(O)NC3=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]-5-hydroxy-6-(methylsulfonylmethyl)-4,5-dihydro-1,2,4-triazin-3-one?
The InChIKey is WRCUOLUMWIPCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N5O6S/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/h4-6,8,17,27H,7H2,1-3H3,(H,21,28)(H,23,26).
What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-hydroxy-6-(methylsulfonylmethyl)-4,5-dihydro-1,2,4-triazin-3-one?
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-hydroxy-6-(methylsulfonylmethyl)-4,5-dihydro-1,2,4-triazin-3-one has a molecular weight of 504.35 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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]-5-hydroxy-6-(methylsulfonylmethyl)-4,5-dihydro-1,2,4-triazin-3-one is sourced from PubChem (CID 155276841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).