2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-propan-2-yloxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C21H19ClF2N6O4 — CID 163765330

About 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-propan-2-yloxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-propan-2-yloxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 163765330) has the molecular formula C21H19ClF2N6O4 and a molecular weight of 492.87 g/mol. Its IUPAC name is 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-propan-2-yloxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-propan-2-yloxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 163765330
• Molecular Formula: C21H19ClF2N6O4
• Molecular Weight: 492.87 g/mol
• Exact Mass: 492.11
• IUPAC Name: 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-propan-2-yloxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• SMILES: CCn1c(CO)nn(-c2nc(OC(C)C)c3c(Oc4c(F)cccc4Cl)nncc3c2F)c1=O
• InChI: InChI=1S/C21H19ClF2N6O4/c1-4-29-14(9-31)28-30(21(29)32)18-16(24)11-8-25-27-20(15(11)19(26-18)33-10(2)3)34-17-12(22)6-5-7-13(17)23/h5-8,10,31H,4,9H2,1-3H3
• InChIKey: MBTXSBFFAHSING-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.87
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-propan-2-yloxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The IUPAC name of 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-propan-2-yloxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 163765330) is 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-propan-2-yloxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-propan-2-yloxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The canonical SMILES for 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-propan-2-yloxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2nc(OC(C)C)c3c(Oc4c(F)cccc4Cl)nncc3c2F)c1=O.

What is the InChIKey of 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-propan-2-yloxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The InChIKey is MBTXSBFFAHSING-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N6O4/c1-4-29-14(9-31)28-30(21(29)32)18-16(24)11-8-25-27-20(15(11)19(26-18)33-10(2)3)34-17-12(22)6-5-7-13(17)23/h5-8,10,31H,4,9H2,1-3H3.

What are the key properties of 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-propan-2-yloxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-propan-2-yloxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 492.87 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-propan-2-yloxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 163765330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).