2-[4-chloro-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one

C22H19ClF4N6O3 — CID 163454424

About 2-[4-chloro-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one

2-[4-chloro-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one (PubChem CID 163454424) has the molecular formula C22H19ClF4N6O3 and a molecular weight of 526.88 g/mol. Its IUPAC name is 2-[4-chloro-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[4-chloro-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 163454424
• Molecular Formula: C22H19ClF4N6O3
• Molecular Weight: 526.88 g/mol
• Exact Mass: 526.11
• IUPAC Name: 2-[4-chloro-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
• SMILES: CCn1c(COCc2ccccc2)nn(-c2nc(OC(C)C(F)(F)F)c3c(Cl)nncc3c2F)c1=O
• InChI: InChI=1S/C22H19ClF4N6O3/c1-3-32-15(11-35-10-13-7-5-4-6-8-13)31-33(21(32)34)19-17(24)14-9-28-30-18(23)16(14)20(29-19)36-12(2)22(25,26)27/h4-9,12H,3,10-11H2,1-2H3
• InChIKey: BJFUZRPHZUTUNF-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 96.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.88
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one?

The IUPAC name of 2-[4-chloro-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one (CID 163454424) is 2-[4-chloro-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[4-chloro-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one?

The canonical SMILES for 2-[4-chloro-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one is CCn1c(COCc2ccccc2)nn(-c2nc(OC(C)C(F)(F)F)c3c(Cl)nncc3c2F)c1=O.

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

The InChIKey is BJFUZRPHZUTUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF4N6O3/c1-3-32-15(11-35-10-13-7-5-4-6-8-13)31-33(21(32)34)19-17(24)14-9-28-30-18(23)16(14)20(29-19)36-12(2)22(25,26)27/h4-9,12H,3,10-11H2,1-2H3.

What are the key properties of 2-[4-chloro-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one?

2-[4-chloro-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one has a molecular weight of 526.88 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 163454424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).