N-[3-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide

C22H19ClN6O2S — CID 33373754

About N-[3-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 33373754) has the molecular formula C22H19ClN6O2S and a molecular weight of 466.95 g/mol. Its IUPAC name is N-[3-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide
• PubChem CID: 33373754
• Molecular Formula: C22H19ClN6O2S
• Molecular Weight: 466.95 g/mol
• Exact Mass: 466.10
• IUPAC Name: N-[3-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)no3)nnc2C2CC2)c1
• InChI: InChI=1S/C22H19ClN6O2S/c1-13(30)24-17-3-2-4-18(11-17)29-21(15-5-6-15)26-27-22(29)32-12-19-25-20(28-31-19)14-7-9-16(23)10-8-14/h2-4,7-11,15H,5-6,12H2,1H3,(H,24,30)
• InChIKey: GGCRYABFWZRBRP-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 98.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.95
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide?

The IUPAC name of N-[3-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide (CID 33373754) is N-[3-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide?

The canonical SMILES for N-[3-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)no3)nnc2C2CC2)c1.

What is the InChIKey of N-[3-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide?

The InChIKey is GGCRYABFWZRBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O2S/c1-13(30)24-17-3-2-4-18(11-17)29-21(15-5-6-15)26-27-22(29)32-12-19-25-20(28-31-19)14-7-9-16(23)10-8-14/h2-4,7-11,15H,5-6,12H2,1H3,(H,24,30).

What are the key properties of N-[3-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide?

N-[3-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 466.95 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 33373754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).