3-[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde

C22H17N5OS — CID 143877197

About 3-[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde

3-[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde (PubChem CID 143877197) has the molecular formula C22H17N5OS and a molecular weight of 399.48 g/mol. Its IUPAC name is 3-[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde.

Molecular Properties

• Compound Name: 3-[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde
• PubChem CID: 143877197
• Molecular Formula: C22H17N5OS
• Molecular Weight: 399.48 g/mol
• Exact Mass: 399.12
• IUPAC Name: 3-[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde
• SMILES: CCc1ccc2nc(Nc3ccc(-c4nnc5c(C=O)cccn45)cc3)sc2c1
• InChI: InChI=1S/C22H17N5OS/c1-2-14-5-10-18-19(12-14)29-22(24-18)23-17-8-6-15(7-9-17)20-25-26-21-16(13-28)4-3-11-27(20)21/h3-13H,2H2,1H3,(H,23,24)
• InChIKey: BTENVNYSYGNFJW-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.48
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde?

The IUPAC name of 3-[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde (CID 143877197) is 3-[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde.

What is the SMILES notation for 3-[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde?

The canonical SMILES for 3-[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde is CCc1ccc2nc(Nc3ccc(-c4nnc5c(C=O)cccn45)cc3)sc2c1.

What is the InChIKey of 3-[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde?

The InChIKey is BTENVNYSYGNFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS/c1-2-14-5-10-18-19(12-14)29-22(24-18)23-17-8-6-15(7-9-17)20-25-26-21-16(13-28)4-3-11-27(20)21/h3-13H,2H2,1H3,(H,23,24).

What are the key properties of 3-[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde?

3-[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde has a molecular weight of 399.48 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde is sourced from PubChem (CID 143877197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).