N,N-diethyl-4-[4-ethyl-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide

C24H28N6O3S2 — CID 1168062

About N,N-diethyl-4-[4-ethyl-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide

N,N-diethyl-4-[4-ethyl-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 1168062) has the molecular formula C24H28N6O3S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is N,N-diethyl-4-[4-ethyl-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-4-[4-ethyl-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide
• PubChem CID: 1168062
• Molecular Formula: C24H28N6O3S2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.17
• IUPAC Name: N,N-diethyl-4-[4-ethyl-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccc(C)cc4)o3)n2CC)cc1
• InChI: InChI=1S/C24H28N6O3S2/c1-5-29(6-2)35(31,32)20-14-12-18(13-15-20)22-26-28-24(30(22)7-3)34-16-21-25-27-23(33-21)19-10-8-17(4)9-11-19/h8-15H,5-7,16H2,1-4H3
• InChIKey: JOHZKHMYVYJHKE-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 107.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-ethyl-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide?

The IUPAC name of N,N-diethyl-4-[4-ethyl-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide (CID 1168062) is N,N-diethyl-4-[4-ethyl-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide.

What is the SMILES notation for N,N-diethyl-4-[4-ethyl-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide?

The canonical SMILES for N,N-diethyl-4-[4-ethyl-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccc(C)cc4)o3)n2CC)cc1.

What is the InChIKey of N,N-diethyl-4-[4-ethyl-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide?

The InChIKey is JOHZKHMYVYJHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S2/c1-5-29(6-2)35(31,32)20-14-12-18(13-15-20)22-26-28-24(30(22)7-3)34-16-21-25-27-23(33-21)19-10-8-17(4)9-11-19/h8-15H,5-7,16H2,1-4H3.

What are the key properties of N,N-diethyl-4-[4-ethyl-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide?

N,N-diethyl-4-[4-ethyl-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 512.66 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-[4-ethyl-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 1168062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).