2-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-5-methyl-1,3,4-oxadiazole

C23H17ClF3N5O2 — CID 118270970

About 2-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-5-methyl-1,3,4-oxadiazole

2-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 118270970) has the molecular formula C23H17ClF3N5O2 and a molecular weight of 487.87 g/mol. Its IUPAC name is 2-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-5-methyl-1,3,4-oxadiazole
• PubChem CID: 118270970
• Molecular Formula: C23H17ClF3N5O2
• Molecular Weight: 487.87 g/mol
• Exact Mass: 487.10
• IUPAC Name: 2-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-5-methyl-1,3,4-oxadiazole
• SMILES: Cc1nnc(C[C@@H]2C=C(c3ccc(Cl)cc3)c3cc(OC(F)(F)F)ccc3-n3c(C)nnc32)o1
• InChI: InChI=1S/C23H17ClF3N5O2/c1-12-28-31-22-15(10-21-30-29-13(2)33-21)9-18(14-3-5-16(24)6-4-14)19-11-17(34-23(25,26)27)7-8-20(19)32(12)22/h3-9,11,15H,10H2,1-2H3/t15-/m0/s1
• InChIKey: HSLHVCIBXSNLFR-HNNXBMFYSA-N
• XLogP: 5.59
• TPSA: 78.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.87
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-5-methyl-1,3,4-oxadiazole?

The IUPAC name of 2-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-5-methyl-1,3,4-oxadiazole (CID 118270970) is 2-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-5-methyl-1,3,4-oxadiazole.

What is the SMILES notation for 2-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-5-methyl-1,3,4-oxadiazole?

The canonical SMILES for 2-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(C[C@@H]2C=C(c3ccc(Cl)cc3)c3cc(OC(F)(F)F)ccc3-n3c(C)nnc32)o1.

What is the InChIKey of 2-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-5-methyl-1,3,4-oxadiazole?

The InChIKey is HSLHVCIBXSNLFR-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O2/c1-12-28-31-22-15(10-21-30-29-13(2)33-21)9-18(14-3-5-16(24)6-4-14)19-11-17(34-23(25,26)27)7-8-20(19)32(12)22/h3-9,11,15H,10H2,1-2H3/t15-/m0/s1.

What are the key properties of 2-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-5-methyl-1,3,4-oxadiazole?

2-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 487.87 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 118270970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).