5-(4-chlorophenyl)-2-[[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one

C20H13ClF5N5O3 — CID 123276323

About 5-(4-chlorophenyl)-2-[[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (PubChem CID 123276323) has the molecular formula C20H13ClF5N5O3 and a molecular weight of 501.80 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-[[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
• PubChem CID: 123276323
• Molecular Formula: C20H13ClF5N5O3
• Molecular Weight: 501.80 g/mol
• Exact Mass: 501.06
• IUPAC Name: 5-(4-chlorophenyl)-2-[[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
• SMILES: O=c1n(Cc2nc(-c3cccc(F)c3F)no2)nc(-c2ccc(Cl)cc2)n1CC(O)C(F)(F)F
• InChI: InChI=1S/C20H13ClF5N5O3/c21-11-6-4-10(5-7-11)18-28-31(19(33)30(18)8-14(32)20(24,25)26)9-15-27-17(29-34-15)12-2-1-3-13(22)16(12)23/h1-7,14,32H,8-9H2
• InChIKey: IUTFJZWGISGNPJ-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 98.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.80
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The IUPAC name of 5-(4-chlorophenyl)-2-[[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (CID 123276323) is 5-(4-chlorophenyl)-2-[[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 5-(4-chlorophenyl)-2-[[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The canonical SMILES for 5-(4-chlorophenyl)-2-[[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is O=c1n(Cc2nc(-c3cccc(F)c3F)no2)nc(-c2ccc(Cl)cc2)n1CC(O)C(F)(F)F.

What is the InChIKey of 5-(4-chlorophenyl)-2-[[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The InChIKey is IUTFJZWGISGNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF5N5O3/c21-11-6-4-10(5-7-11)18-28-31(19(33)30(18)8-14(32)20(24,25)26)9-15-27-17(29-34-15)12-2-1-3-13(22)16(12)23/h1-7,14,32H,8-9H2.

What are the key properties of 5-(4-chlorophenyl)-2-[[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

5-(4-chlorophenyl)-2-[[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one has a molecular weight of 501.80 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-[[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 123276323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).