2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one

C22H17ClF5N5O3 — CID 166946825

About 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one

2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one (PubChem CID 166946825) has the molecular formula C22H17ClF5N5O3 and a molecular weight of 529.85 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one.

Molecular Properties

• Compound Name: 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one
• PubChem CID: 166946825
• Molecular Formula: C22H17ClF5N5O3
• Molecular Weight: 529.85 g/mol
• Exact Mass: 529.09
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one
• SMILES: CCn1c(CO)nn(-c2cc3c(C(C)C(F)(F)F)nn(-c4c(F)cccc4Cl)c(=O)c3cc2F)c1=O
• InChI: InChI=1S/C22H17ClF5N5O3/c1-3-31-17(9-34)29-32(21(31)36)16-8-11-12(7-15(16)25)20(35)33(19-13(23)5-4-6-14(19)24)30-18(11)10(2)22(26,27)28/h4-8,10,34H,3,9H2,1-2H3
• InChIKey: RZDBTAAAYUZHLS-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 94.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.85
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one?

The IUPAC name of 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one (CID 166946825) is 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one.

What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one?

The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one is CCn1c(CO)nn(-c2cc3c(C(C)C(F)(F)F)nn(-c4c(F)cccc4Cl)c(=O)c3cc2F)c1=O.

What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one?

The InChIKey is RZDBTAAAYUZHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF5N5O3/c1-3-31-17(9-34)29-32(21(31)36)16-8-11-12(7-15(16)25)20(35)33(19-13(23)5-4-6-14(19)24)30-18(11)10(2)22(26,27)28/h4-8,10,34H,3,9H2,1-2H3.

What are the key properties of 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one?

2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one has a molecular weight of 529.85 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one is sourced from PubChem (CID 166946825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).