5-(furan-3-ylmethyl)-1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C22H23F6N5O6 — CID 118746875

About 5-(furan-3-ylmethyl)-1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)

5-(furan-3-ylmethyl)-1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746875) has the molecular formula C22H23F6N5O6 and a molecular weight of 567.44 g/mol. Its IUPAC name is 5-(furan-3-ylmethyl)-1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-(furan-3-ylmethyl)-1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746875
• Molecular Formula: C22H23F6N5O6
• Molecular Weight: 567.44 g/mol
• Exact Mass: 567.16
• IUPAC Name: 5-(furan-3-ylmethyl)-1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1nnc2c1C(COCc1ccccn1)CN(Cc1ccoc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H21N5O2.2C2HF3O2/c1-22-18-15(12-25-13-16-4-2-3-6-19-16)9-23(10-17(18)20-21-22)8-14-5-7-24-11-14;2*3-2(4,5)1(6)7/h2-7,11,15H,8-10,12-13H2,1H3;2*(H,6,7)
• InChIKey: XFFQLNJXGRYYIU-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 143.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.44
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(furan-3-ylmethyl)-1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-(furan-3-ylmethyl)-1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 118746875) is 5-(furan-3-ylmethyl)-1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-(furan-3-ylmethyl)-1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-(furan-3-ylmethyl)-1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is Cn1nnc2c1C(COCc1ccccn1)CN(Cc1ccoc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-(furan-3-ylmethyl)-1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XFFQLNJXGRYYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2.2C2HF3O2/c1-22-18-15(12-25-13-16-4-2-3-6-19-16)9-23(10-17(18)20-21-22)8-14-5-7-24-11-14;2*3-2(4,5)1(6)7/h2-7,11,15H,8-10,12-13H2,1H3;2*(H,6,7).

What are the key properties of 5-(furan-3-ylmethyl)-1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

5-(furan-3-ylmethyl)-1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.44 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(furan-3-ylmethyl)-1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).