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

C23H23F3N4S — CID 127028580

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

3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127028580) has the molecular formula C23H23F3N4S and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

• Compound Name: 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
• PubChem CID: 127028580
• Molecular Formula: C23H23F3N4S
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.16
• IUPAC Name: 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
• SMILES: CC(C)Cc1ccc(C(C)c2nnc3n2N=C(c2ccc(C(F)(F)F)cc2)CS3)cc1
• InChI: InChI=1S/C23H23F3N4S/c1-14(2)12-16-4-6-17(7-5-16)15(3)21-27-28-22-30(21)29-20(13-31-22)18-8-10-19(11-9-18)23(24,25)26/h4-11,14-15H,12-13H2,1-3H3
• InChIKey: WVVFQIMTUZDXOG-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 43.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127028580) is 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

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

The canonical SMILES for 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC(C)Cc1ccc(C(C)c2nnc3n2N=C(c2ccc(C(F)(F)F)cc2)CS3)cc1.

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

The InChIKey is WVVFQIMTUZDXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4S/c1-14(2)12-16-4-6-17(7-5-16)15(3)21-27-28-22-30(21)29-20(13-31-22)18-8-10-19(11-9-18)23(24,25)26/h4-11,14-15H,12-13H2,1-3H3.

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

3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 444.53 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 127028580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).