3-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C22H17ClN4OS — CID 71538592

About 3-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 71538592) has the molecular formula C22H17ClN4OS and a molecular weight of 420.93 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 71538592
• Molecular Formula: C22H17ClN4OS
• Molecular Weight: 420.93 g/mol
• Exact Mass: 420.08
• IUPAC Name: 3-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: Clc1ccc(COc2ccc(-c3nnc4n3NC(c3ccccc3)S4)cc2)cc1
• InChI: InChI=1S/C22H17ClN4OS/c23-18-10-6-15(7-11-18)14-28-19-12-8-16(9-13-19)20-24-25-22-27(20)26-21(29-22)17-4-2-1-3-5-17/h1-13,21,26H,14H2
• InChIKey: ZAUYUHJBFJKQEA-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.93
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 71538592) is 3-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 3-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 3-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(COc2ccc(-c3nnc4n3NC(c3ccccc3)S4)cc2)cc1.

What is the InChIKey of 3-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is ZAUYUHJBFJKQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4OS/c23-18-10-6-15(7-11-18)14-28-19-12-8-16(9-13-19)20-24-25-22-27(20)26-21(29-22)17-4-2-1-3-5-17/h1-13,21,26H,14H2.

What are the key properties of 3-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

3-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 420.93 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 71538592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).