3-(4-tert-butylphenyl)-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C22H22N4OS — CID 71947049

About 3-(4-tert-butylphenyl)-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(4-tert-butylphenyl)-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 71947049) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-(4-tert-butylphenyl)-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 71947049
• Molecular Formula: C22H22N4OS
• Molecular Weight: 390.51 g/mol
• Exact Mass: 390.15
• IUPAC Name: 3-(4-tert-butylphenyl)-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: COc1ccc(C=Cc2nn3c(-c4ccc(C(C)(C)C)cc4)nnc3s2)cc1
• InChI: InChI=1S/C22H22N4OS/c1-22(2,3)17-10-8-16(9-11-17)20-23-24-21-26(20)25-19(28-21)14-7-15-5-12-18(27-4)13-6-15/h5-14H,1-4H3
• InChIKey: INPFANIMFXUOTR-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 52.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.51
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 3-(4-tert-butylphenyl)-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 71947049) is 3-(4-tert-butylphenyl)-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 3-(4-tert-butylphenyl)-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 3-(4-tert-butylphenyl)-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(C=Cc2nn3c(-c4ccc(C(C)(C)C)cc4)nnc3s2)cc1.

What is the InChIKey of 3-(4-tert-butylphenyl)-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is INPFANIMFXUOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-22(2,3)17-10-8-16(9-11-17)20-23-24-21-26(20)25-19(28-21)14-7-15-5-12-18(27-4)13-6-15/h5-14H,1-4H3.

What are the key properties of 3-(4-tert-butylphenyl)-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

3-(4-tert-butylphenyl)-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 390.51 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenyl)-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 71947049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).