3-[(2,4-dichlorophenoxy)methyl]-6-[3-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C20H10Cl4N8O2S2 — CID 46202829

About 3-[(2,4-dichlorophenoxy)methyl]-6-[3-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[(2,4-dichlorophenoxy)methyl]-6-[3-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 46202829) has the molecular formula C20H10Cl4N8O2S2 and a molecular weight of 600.30 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenoxy)methyl]-6-[3-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-[(2,4-dichlorophenoxy)methyl]-6-[3-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 46202829
• Molecular Formula: C20H10Cl4N8O2S2
• Molecular Weight: 600.30 g/mol
• Exact Mass: 597.91
• IUPAC Name: 3-[(2,4-dichlorophenoxy)methyl]-6-[3-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: Clc1ccc(OCc2nnc3sc(-c4nn5c(COc6ccc(Cl)cc6Cl)nnc5s4)nn23)c(Cl)c1
• InChI: InChI=1S/C20H10Cl4N8O2S2/c21-9-1-3-13(11(23)5-9)33-7-15-25-27-19-31(15)29-17(35-19)18-30-32-16(26-28-20(32)36-18)8-34-14-4-2-10(22)6-12(14)24/h1-6H,7-8H2
• InChIKey: WEWUZMAKSXDCOF-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 104.62 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	600.30
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 3-[(2,4-dichlorophenoxy)methyl]-6-[3-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 46202829) is 3-[(2,4-dichlorophenoxy)methyl]-6-[3-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

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

The canonical SMILES for 3-[(2,4-dichlorophenoxy)methyl]-6-[3-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(OCc2nnc3sc(-c4nn5c(COc6ccc(Cl)cc6Cl)nnc5s4)nn23)c(Cl)c1.

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

The InChIKey is WEWUZMAKSXDCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl4N8O2S2/c21-9-1-3-13(11(23)5-9)33-7-15-25-27-19-31(15)29-17(35-19)18-30-32-16(26-28-20(32)36-18)8-34-14-4-2-10(22)6-12(14)24/h1-6H,7-8H2.

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

3-[(2,4-dichlorophenoxy)methyl]-6-[3-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 600.30 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,4-dichlorophenoxy)methyl]-6-[3-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 46202829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).