3-(benzotriazol-1-ylmethyl)-6-[(Z)-2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C19H15N7OS — CID 92973272

About 3-(benzotriazol-1-ylmethyl)-6-[(Z)-2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(benzotriazol-1-ylmethyl)-6-[(Z)-2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 92973272) has the molecular formula C19H15N7OS and a molecular weight of 389.44 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-6-[(Z)-2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-(benzotriazol-1-ylmethyl)-6-[(Z)-2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 92973272
• Molecular Formula: C19H15N7OS
• Molecular Weight: 389.44 g/mol
• Exact Mass: 389.11
• IUPAC Name: 3-(benzotriazol-1-ylmethyl)-6-[(Z)-2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: COc1ccccc1/C=C\c1nn2c(Cn3nnc4ccccc43)nnc2s1
• InChI: InChI=1S/C19H15N7OS/c1-27-16-9-5-2-6-13(16)10-11-18-23-26-17(21-22-19(26)28-18)12-25-15-8-4-3-7-14(15)20-24-25/h2-11H,12H2,1H3/b11-10-
• InChIKey: GMQTZPYHPMDVJA-KHPPLWFESA-N
• XLogP: 3.16
• TPSA: 83.02 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.44
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-[(Z)-2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 92973272) is 3-(benzotriazol-1-ylmethyl)-6-[(Z)-2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

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

The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-6-[(Z)-2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccccc1/C=C\c1nn2c(Cn3nnc4ccccc43)nnc2s1.

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

The InChIKey is GMQTZPYHPMDVJA-KHPPLWFESA-N. The full InChI is InChI=1S/C19H15N7OS/c1-27-16-9-5-2-6-13(16)10-11-18-23-26-17(21-22-19(26)28-18)12-25-15-8-4-3-7-14(15)20-24-25/h2-11H,12H2,1H3/b11-10-.

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

3-(benzotriazol-1-ylmethyl)-6-[(Z)-2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 389.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzotriazol-1-ylmethyl)-6-[(Z)-2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 92973272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).