[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]-(3-nitrosoazetidin-1-yl)methanone

C24H21F2N7O4 — CID 135231559

About [3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]-(3-nitrosoazetidin-1-yl)methanone

[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]-(3-nitrosoazetidin-1-yl)methanone (PubChem CID 135231559) has the molecular formula C24H21F2N7O4 and a molecular weight of 509.47 g/mol. Its IUPAC name is [3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]-(3-nitrosoazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]-(3-nitrosoazetidin-1-yl)methanone
• PubChem CID: 135231559
• Molecular Formula: C24H21F2N7O4
• Molecular Weight: 509.47 g/mol
• Exact Mass: 509.16
• IUPAC Name: [3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]-(3-nitrosoazetidin-1-yl)methanone
• SMILES: Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1cccc(C(=O)N2CC(N=O)C2)c1
• InChI: InChI=1S/C24H21F2N7O4/c1-14-27-21(22-28-20(31-37-22)16-6-8-19(9-7-16)36-24(2,25)26)29-33(14)11-15-4-3-5-17(10-15)23(34)32-12-18(13-32)30-35/h3-10,18H,11-13H2,1-2H3
• InChIKey: AXOVSSLYPZETIE-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 128.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.47
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]-(3-nitrosoazetidin-1-yl)methanone?

The IUPAC name of [3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]-(3-nitrosoazetidin-1-yl)methanone (CID 135231559) is [3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]-(3-nitrosoazetidin-1-yl)methanone.

What is the SMILES notation for [3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]-(3-nitrosoazetidin-1-yl)methanone?

The canonical SMILES for [3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]-(3-nitrosoazetidin-1-yl)methanone is Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1cccc(C(=O)N2CC(N=O)C2)c1.

What is the InChIKey of [3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]-(3-nitrosoazetidin-1-yl)methanone?

The InChIKey is AXOVSSLYPZETIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N7O4/c1-14-27-21(22-28-20(31-37-22)16-6-8-19(9-7-16)36-24(2,25)26)29-33(14)11-15-4-3-5-17(10-15)23(34)32-12-18(13-32)30-35/h3-10,18H,11-13H2,1-2H3.

What are the key properties of [3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]-(3-nitrosoazetidin-1-yl)methanone?

[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]-(3-nitrosoazetidin-1-yl)methanone has a molecular weight of 509.47 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]-(3-nitrosoazetidin-1-yl)methanone is sourced from PubChem (CID 135231559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).