3-(2-chlorophenyl)-6-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C21H21ClN4S — CID 10763325

About 3-(2-chlorophenyl)-6-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(2-chlorophenyl)-6-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 10763325) has the molecular formula C21H21ClN4S and a molecular weight of 396.95 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-6-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 10763325
• Molecular Formula: C21H21ClN4S
• Molecular Weight: 396.95 g/mol
• Exact Mass: 396.12
• IUPAC Name: 3-(2-chlorophenyl)-6-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: CC(C)Cc1ccc(C(C)c2nn3c(-c4ccccc4Cl)nnc3s2)cc1
• InChI: InChI=1S/C21H21ClN4S/c1-13(2)12-15-8-10-16(11-9-15)14(3)20-25-26-19(23-24-21(26)27-20)17-6-4-5-7-18(17)22/h4-11,13-14H,12H2,1-3H3
• InChIKey: GYSQJLHBLAMOGO-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 43.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.95
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 3-(2-chlorophenyl)-6-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 10763325) is 3-(2-chlorophenyl)-6-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 3-(2-chlorophenyl)-6-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 3-(2-chlorophenyl)-6-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)Cc1ccc(C(C)c2nn3c(-c4ccccc4Cl)nnc3s2)cc1.

What is the InChIKey of 3-(2-chlorophenyl)-6-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is GYSQJLHBLAMOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4S/c1-13(2)12-15-8-10-16(11-9-15)14(3)20-25-26-19(23-24-21(26)27-20)17-6-4-5-7-18(17)22/h4-11,13-14H,12H2,1-3H3.

What are the key properties of 3-(2-chlorophenyl)-6-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

3-(2-chlorophenyl)-6-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 396.95 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-6-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 10763325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).