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

C20H14ClF5N6O4 — CID 166704218

About 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-(2,2,2-trifluoroethoxy)pyrido[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-(2,2,2-trifluoroethoxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 166704218) has the molecular formula C20H14ClF5N6O4 and a molecular weight of 532.81 g/mol. Its IUPAC name is 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-(2,2,2-trifluoroethoxy)pyrido[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-(2,2,2-trifluoroethoxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 166704218
• Molecular Formula: C20H14ClF5N6O4
• Molecular Weight: 532.81 g/mol
• Exact Mass: 532.07
• IUPAC Name: 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-(2,2,2-trifluoroethoxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• SMILES: CCn1c(CO)nn(-c2nc(OCC(F)(F)F)c3c(Oc4c(F)cccc4Cl)nncc3c2F)c1=O
• InChI: InChI=1S/C20H14ClF5N6O4/c1-2-31-12(7-33)30-32(19(31)34)16-14(23)9-6-27-29-18(36-15-10(21)4-3-5-11(15)22)13(9)17(28-16)35-8-20(24,25)26/h3-6,33H,2,7-8H2,1H3
• InChIKey: SZUQXWNPPJVWCW-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.81
LogP ≤ 5	3.55
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-(2,2,2-trifluoroethoxy)pyrido[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-(2,2,2-trifluoroethoxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 166704218) is 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-(2,2,2-trifluoroethoxy)pyrido[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-(2,2,2-trifluoroethoxy)pyrido[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-(2,2,2-trifluoroethoxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2nc(OCC(F)(F)F)c3c(Oc4c(F)cccc4Cl)nncc3c2F)c1=O.

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

The InChIKey is SZUQXWNPPJVWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF5N6O4/c1-2-31-12(7-33)30-32(19(31)34)16-14(23)9-6-27-29-18(36-15-10(21)4-3-5-11(15)22)13(9)17(28-16)35-8-20(24,25)26/h3-6,33H,2,7-8H2,1H3.

What are the key properties of 2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-(2,2,2-trifluoroethoxy)pyrido[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-(2,2,2-trifluoroethoxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 532.81 g/mol, XLogP of 3.55, 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-(2,2,2-trifluoroethoxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 166704218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).