10-(3-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

C25H22F3N5O2S — CID 45278588

About 10-(3-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

10-(3-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (PubChem CID 45278588) has the molecular formula C25H22F3N5O2S and a molecular weight of 513.55 g/mol. Its IUPAC name is 10-(3-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.

Molecular Properties

• Compound Name: 10-(3-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
• PubChem CID: 45278588
• Molecular Formula: C25H22F3N5O2S
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.14
• IUPAC Name: 10-(3-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
• SMILES: O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1cccc(-n3ccnc3)c1)C2
• InChI: InChI=1S/C25H22F3N5O2S/c26-25(27,28)18-4-6-21(7-5-18)36(34,35)33-20-11-17(12-24(33)22-14-30-31-23(22)13-20)16-2-1-3-19(10-16)32-9-8-29-15-32/h1-10,14-15,17,20,24H,11-13H2,(H,30,31)
• InChIKey: IIECBPYKHRNKON-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 10-(3-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?

The IUPAC name of 10-(3-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (CID 45278588) is 10-(3-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.

What is the SMILES notation for 10-(3-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?

The canonical SMILES for 10-(3-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1cccc(-n3ccnc3)c1)C2.

What is the InChIKey of 10-(3-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?

The InChIKey is IIECBPYKHRNKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2S/c26-25(27,28)18-4-6-21(7-5-18)36(34,35)33-20-11-17(12-24(33)22-14-30-31-23(22)13-20)16-2-1-3-19(10-16)32-9-8-29-15-32/h1-10,14-15,17,20,24H,11-13H2,(H,30,31).

What are the key properties of 10-(3-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?

10-(3-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene has a molecular weight of 513.55 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3-imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is sourced from PubChem (CID 45278588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).