N,N-dimethyl-2-[[1-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)

C23H29F9N6O7 — CID 118747046

About N,N-dimethyl-2-[[1-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)

N,N-dimethyl-2-[[1-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747046) has the molecular formula C23H29F9N6O7 and a molecular weight of 672.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[[1-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[1-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 118747046
• Molecular Formula: C23H29F9N6O7
• Molecular Weight: 672.50 g/mol
• Exact Mass: 672.20
• IUPAC Name: N,N-dimethyl-2-[[1-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCOCC1CN(Cc2ccccn2)Cc2nnn(C)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H26N6O.3C2HF3O2/c1-21(2)8-9-24-13-14-10-23(11-15-6-4-5-7-18-15)12-16-17(14)22(3)20-19-16;3*3-2(4,5)1(6)7/h4-7,14H,8-13H2,1-3H3;3*(H,6,7)
• InChIKey: BNSLLUXLRGOSJY-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 171.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.50
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[1-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of N,N-dimethyl-2-[[1-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) (CID 118747046) is N,N-dimethyl-2-[[1-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N,N-dimethyl-2-[[1-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N,N-dimethyl-2-[[1-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) is CN(C)CCOCC1CN(Cc2ccccn2)Cc2nnn(C)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N,N-dimethyl-2-[[1-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is BNSLLUXLRGOSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O.3C2HF3O2/c1-21(2)8-9-24-13-14-10-23(11-15-6-4-5-7-18-15)12-16-17(14)22(3)20-19-16;3*3-2(4,5)1(6)7/h4-7,14H,8-13H2,1-3H3;3*(H,6,7).

What are the key properties of N,N-dimethyl-2-[[1-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)?

N,N-dimethyl-2-[[1-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 672.50 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[1-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).