N-[3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1-phenylmethanimine

C20H18N6O3S — CID 71948437

About N-[3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1-phenylmethanimine

N-[3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1-phenylmethanimine (PubChem CID 71948437) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-[3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1-phenylmethanimine.

Molecular Properties

• Compound Name: N-[3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1-phenylmethanimine
• PubChem CID: 71948437
• Molecular Formula: C20H18N6O3S
• Molecular Weight: 422.47 g/mol
• Exact Mass: 422.12
• IUPAC Name: N-[3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1-phenylmethanimine
• SMILES: COc1ccc(-c2nnc(CSc3nncn3N=Cc3ccccc3)o2)cc1OC
• InChI: InChI=1S/C20H18N6O3S/c1-27-16-9-8-15(10-17(16)28-2)19-24-23-18(29-19)12-30-20-25-21-13-26(20)22-11-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
• InChIKey: ZAEHKLVGSFIVJU-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 100.45 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.47
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1-phenylmethanimine?

The IUPAC name of N-[3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1-phenylmethanimine (CID 71948437) is N-[3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1-phenylmethanimine.

What is the SMILES notation for N-[3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1-phenylmethanimine?

The canonical SMILES for N-[3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1-phenylmethanimine is COc1ccc(-c2nnc(CSc3nncn3N=Cc3ccccc3)o2)cc1OC.

What is the InChIKey of N-[3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1-phenylmethanimine?

The InChIKey is ZAEHKLVGSFIVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S/c1-27-16-9-8-15(10-17(16)28-2)19-24-23-18(29-19)12-30-20-25-21-13-26(20)22-11-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3.

What are the key properties of N-[3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1-phenylmethanimine?

N-[3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1-phenylmethanimine has a molecular weight of 422.47 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1-phenylmethanimine is sourced from PubChem (CID 71948437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).