5-chloro-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene;5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene

C27H28ClF3N6 — CID 157385668

About 5-chloro-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene;5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene

5-chloro-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene;5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene (PubChem CID 157385668) has the molecular formula C27H28ClF3N6 and a molecular weight of 529.01 g/mol. Its IUPAC name is 5-chloro-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene;5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene.

Molecular Properties

• Compound Name: 5-chloro-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene;5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
• PubChem CID: 157385668
• Molecular Formula: C27H28ClF3N6
• Molecular Weight: 529.01 g/mol
• Exact Mass: 528.20
• IUPAC Name: 5-chloro-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene;5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
• SMILES: Clc1ccc2c(n1)NC1CCN2CC1.FC(F)(F)c1cccc(-c2ccc3c(n2)NC2CCN3CC2)c1
• InChI: InChI=1S/C17H16F3N3.C10H12ClN3/c18-17(19,20)12-3-1-2-11(10-12)14-4-5-15-16(22-14)21-13-6-8-23(15)9-7-13;11-9-2-1-8-10(13-9)12-7-3-5-14(8)6-4-7/h1-5,10,13H,6-9H2,(H,21,22);1-2,7H,3-6H2,(H,12,13)
• InChIKey: BLJZSMMFFXCFRS-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.01
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene;5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?

The IUPAC name of 5-chloro-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene;5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene (CID 157385668) is 5-chloro-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene;5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene.

What is the SMILES notation for 5-chloro-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene;5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?

The canonical SMILES for 5-chloro-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene;5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene is Clc1ccc2c(n1)NC1CCN2CC1.FC(F)(F)c1cccc(-c2ccc3c(n2)NC2CCN3CC2)c1.

What is the InChIKey of 5-chloro-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene;5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?

The InChIKey is BLJZSMMFFXCFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3.C10H12ClN3/c18-17(19,20)12-3-1-2-11(10-12)14-4-5-15-16(22-14)21-13-6-8-23(15)9-7-13;11-9-2-1-8-10(13-9)12-7-3-5-14(8)6-4-7/h1-5,10,13H,6-9H2,(H,21,22);1-2,7H,3-6H2,(H,12,13).

What are the key properties of 5-chloro-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene;5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?

5-chloro-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene;5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene has a molecular weight of 529.01 g/mol, XLogP of 6.29, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene;5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 157385668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).