3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C24H19FN4S — CID 127027951

About 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127027951) has the molecular formula C24H19FN4S and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

• Compound Name: 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
• PubChem CID: 127027951
• Molecular Formula: C24H19FN4S
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.13
• IUPAC Name: 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
• SMILES: CC(c1ccc(-c2ccccc2)c(F)c1)c1nnc2n1N=C(c1ccccc1)CS2
• InChI: InChI=1S/C24H19FN4S/c1-16(19-12-13-20(21(25)14-19)17-8-4-2-5-9-17)23-26-27-24-29(23)28-22(15-30-24)18-10-6-3-7-11-18/h2-14,16H,15H2,1H3
• InChIKey: MWQOBUXKRKWBBQ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 43.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?

The IUPAC name of 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127027951) is 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

What is the SMILES notation for 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?

The canonical SMILES for 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC(c1ccc(-c2ccccc2)c(F)c1)c1nnc2n1N=C(c1ccccc1)CS2.

What is the InChIKey of 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?

The InChIKey is MWQOBUXKRKWBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4S/c1-16(19-12-13-20(21(25)14-19)17-8-4-2-5-9-17)23-26-27-24-29(23)28-22(15-30-24)18-10-6-3-7-11-18/h2-14,16H,15H2,1H3.

What are the key properties of 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?

3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 414.51 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 127027951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).