3-[(4-chlorophenoxy)methyl]-6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H15ClN4O2S — CID 100951441

About 3-[(4-chlorophenoxy)methyl]-6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[(4-chlorophenoxy)methyl]-6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 100951441) has the molecular formula C18H15ClN4O2S and a molecular weight of 386.86 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-[(4-chlorophenoxy)methyl]-6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 100951441
• Molecular Formula: C18H15ClN4O2S
• Molecular Weight: 386.86 g/mol
• Exact Mass: 386.06
• IUPAC Name: 3-[(4-chlorophenoxy)methyl]-6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: Cc1ccccc1OCc1nn2c(COc3ccc(Cl)cc3)nnc2s1
• InChI: InChI=1S/C18H15ClN4O2S/c1-12-4-2-3-5-15(12)25-11-17-22-23-16(20-21-18(23)26-17)10-24-14-8-6-13(19)7-9-14/h2-9H,10-11H2,1H3
• InChIKey: BGGFRSGJSGYALB-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 61.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.86
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 3-[(4-chlorophenoxy)methyl]-6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 100951441) is 3-[(4-chlorophenoxy)methyl]-6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccccc1OCc1nn2c(COc3ccc(Cl)cc3)nnc2s1.

What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is BGGFRSGJSGYALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2S/c1-12-4-2-3-5-15(12)25-11-17-22-23-16(20-21-18(23)26-17)10-24-14-8-6-13(19)7-9-14/h2-9H,10-11H2,1H3.

What are the key properties of 3-[(4-chlorophenoxy)methyl]-6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

3-[(4-chlorophenoxy)methyl]-6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 386.86 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenoxy)methyl]-6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 100951441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).