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

C17H15Cl2N5O5 — CID 155268240

IUPAC2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(hydroxymethyl)-1,2,4-triazine-3,5-dione
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(CO)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C17H15Cl2N5O5/c1-7(2)9-5-13(21-22-15(9)26)29-14-10(18)3-8(4-11(14)19)24-17(28)20-16(27)12(6-25)23-24/h3-5,7,25H,6H2,1-2H3,(H,22,26)(H,20,27,28)
InChIKeyOPAWMJRQQCQXGN-UHFFFAOYSA-N
MW440.24 g/mol
LogP1.72
Rot. Bonds5

About 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(hydroxymethyl)-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-(hydroxymethyl)-1,2,4-triazine-3,5-dione (PubChem CID 155268240) has the molecular formula C17H15Cl2N5O5 and a molecular weight of 440.24 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(hydroxymethyl)-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-(hydroxymethyl)-1,2,4-triazine-3,5-dione
PubChem CID155268240
Molecular FormulaC17H15Cl2N5O5
Molecular Weight440.24 g/mol
Exact Mass439.05
IUPAC Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(hydroxymethyl)-1,2,4-triazine-3,5-dione
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(CO)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C17H15Cl2N5O5/c1-7(2)9-5-13(21-22-15(9)26)29-14-10(18)3-8(4-11(14)19)24-17(28)20-16(27)12(6-25)23-24/h3-5,7,25H,6H2,1-2H3,(H,22,26)(H,20,27,28)
InChIKeyOPAWMJRQQCQXGN-UHFFFAOYSA-N
XLogP1.72
TPSA142.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.24
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-1,2,4-triazine-3,5-dione (CID 155268240) is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-1,2,4-triazine-3,5-dione is CC(C)c1cc(Oc2c(Cl)cc(-n3nc(CO)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-(hydroxymethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is OPAWMJRQQCQXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O5/c1-7(2)9-5-13(21-22-15(9)26)29-14-10(18)3-8(4-11(14)19)24-17(28)20-16(27)12(6-25)23-24/h3-5,7,25H,6H2,1-2H3,(H,22,26)(H,20,27,28).
What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(hydroxymethyl)-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-(hydroxymethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 440.24 g/mol, XLogP of 1.72, 5 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]-6-(hydroxymethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 155268240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).