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

C24H25F6N5O5 — CID 118746713

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

1-methyl-4-(phenylmethoxymethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746713) has the molecular formula C24H25F6N5O5 and a molecular weight of 577.48 g/mol. Its IUPAC name is 1-methyl-4-(phenylmethoxymethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-methyl-4-(phenylmethoxymethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746713
• Molecular Formula: C24H25F6N5O5
• Molecular Weight: 577.48 g/mol
• Exact Mass: 577.18
• IUPAC Name: 1-methyl-4-(phenylmethoxymethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1nnc2c1CCN(Cc1ccccn1)C2COCc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H23N5O.2C2HF3O2/c1-24-18-10-12-25(13-17-9-5-6-11-21-17)19(20(18)22-23-24)15-26-14-16-7-3-2-4-8-16;2*3-2(4,5)1(6)7/h2-9,11,19H,10,12-15H2,1H3;2*(H,6,7)
• InChIKey: CGRTZRNUFBZDBT-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 130.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.48
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-methyl-4-(phenylmethoxymethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 118746713) is 1-methyl-4-(phenylmethoxymethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 1-methyl-4-(phenylmethoxymethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is Cn1nnc2c1CCN(Cc1ccccn1)C2COCc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is CGRTZRNUFBZDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O.2C2HF3O2/c1-24-18-10-12-25(13-17-9-5-6-11-21-17)19(20(18)22-23-24)15-26-14-16-7-3-2-4-8-16;2*3-2(4,5)1(6)7/h2-9,11,19H,10,12-15H2,1H3;2*(H,6,7).

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

1-methyl-4-(phenylmethoxymethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.48 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-(phenylmethoxymethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).