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

C22H17ClN4OS — CID 71538590

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

3-[4-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 71538590) has the molecular formula C22H17ClN4OS and a molecular weight of 420.93 g/mol. Its IUPAC name is 3-[4-[(2-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-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 71538590
• Molecular Formula: C22H17ClN4OS
• Molecular Weight: 420.93 g/mol
• Exact Mass: 420.08
• IUPAC Name: 3-[4-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: Clc1ccccc1COc1ccc(-c2nnc3n2NC(c2ccccc2)S3)cc1
• InChI: InChI=1S/C22H17ClN4OS/c23-19-9-5-4-8-17(19)14-28-18-12-10-15(11-13-18)20-24-25-22-27(20)26-21(29-22)16-6-2-1-3-7-16/h1-13,21,26H,14H2
• InChIKey: AHGWMLPINLLMIV-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-[(2-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-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 71538590) is 3-[4-[(2-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-[(2-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-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccccc1COc1ccc(-c2nnc3n2NC(c2ccccc2)S3)cc1.

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

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

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

3-[4-[(2-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-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 71538590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).