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

C19H12Cl2N6O4 — CID 155268440

IUPAC2-[3,5-dichloro-4-[[5-(5-methyl-3-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESCc1cncc(-c2cc(Oc3c(Cl)cc(-n4ncc(=O)[nH]c4=O)cc3Cl)n[nH]c2=O)c1
InChIInChI=1S/C19H12Cl2N6O4/c1-9-2-10(7-22-6-9)12-5-16(25-26-18(12)29)31-17-13(20)3-11(4-14(17)21)27-19(30)24-15(28)8-23-27/h2-8H,1H3,(H,26,29)(H,24,28,30)
InChIKeyYZDDKKKOPSPMPE-UHFFFAOYSA-N
MW459.25 g/mol
LogP2.47
Rot. Bonds4

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

2-[3,5-dichloro-4-[[5-(5-methyl-3-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 155268440) has the molecular formula C19H12Cl2N6O4 and a molecular weight of 459.25 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[5-(5-methyl-3-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[5-(5-methyl-3-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID155268440
Molecular FormulaC19H12Cl2N6O4
Molecular Weight459.25 g/mol
Exact Mass458.03
IUPAC Name2-[3,5-dichloro-4-[[5-(5-methyl-3-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESCc1cncc(-c2cc(Oc3c(Cl)cc(-n4ncc(=O)[nH]c4=O)cc3Cl)n[nH]c2=O)c1
InChIInChI=1S/C19H12Cl2N6O4/c1-9-2-10(7-22-6-9)12-5-16(25-26-18(12)29)31-17-13(20)3-11(4-14(17)21)27-19(30)24-15(28)8-23-27/h2-8H,1H3,(H,26,29)(H,24,28,30)
InChIKeyYZDDKKKOPSPMPE-UHFFFAOYSA-N
XLogP2.47
TPSA135.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.25
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[5-(5-methyl-3-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[[5-(5-methyl-3-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione (CID 155268440) is 2-[3,5-dichloro-4-[[5-(5-methyl-3-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[[5-(5-methyl-3-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[[5-(5-methyl-3-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione is Cc1cncc(-c2cc(Oc3c(Cl)cc(-n4ncc(=O)[nH]c4=O)cc3Cl)n[nH]c2=O)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[5-(5-methyl-3-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is YZDDKKKOPSPMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N6O4/c1-9-2-10(7-22-6-9)12-5-16(25-26-18(12)29)31-17-13(20)3-11(4-14(17)21)27-19(30)24-15(28)8-23-27/h2-8H,1H3,(H,26,29)(H,24,28,30).
What are the key properties of 2-[3,5-dichloro-4-[[5-(5-methyl-3-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[[5-(5-methyl-3-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 459.25 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[5-(5-methyl-3-pyridinyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 155268440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).