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

C17H13Cl2N5O6 — CID 59834482

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

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (PubChem CID 59834482) has the molecular formula C17H13Cl2N5O6 and a molecular weight of 454.23 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
• PubChem CID: 59834482
• Molecular Formula: C17H13Cl2N5O6
• Molecular Weight: 454.23 g/mol
• Exact Mass: 453.02
• IUPAC Name: 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
• SMILES: CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C(=O)O)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
• InChI: InChI=1S/C17H13Cl2N5O6/c1-6(2)8-5-11(21-22-14(8)25)30-13-9(18)3-7(4-10(13)19)24-17(29)20-15(26)12(23-24)16(27)28/h3-6H,1-2H3,(H,22,25)(H,27,28)(H,20,26,29)
• InChIKey: CJGUAIIQEIRSNZ-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 160.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.23
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?

The IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (CID 59834482) is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.

What is the SMILES notation for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?

The canonical SMILES for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is CC(C)c1cc(Oc2c(Cl)cc(-n3nc(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]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?

The InChIKey is CJGUAIIQEIRSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N5O6/c1-6(2)8-5-11(21-22-14(8)25)30-13-9(18)3-7(4-10(13)19)24-17(29)20-15(26)12(23-24)16(27)28/h3-6H,1-2H3,(H,22,25)(H,27,28)(H,20,26,29).

What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid has a molecular weight of 454.23 g/mol, XLogP of 1.92, 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]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 59834482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).