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

C21H25F3N6O3 — CID 155842050

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

1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155842050) has the molecular formula C21H25F3N6O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
• PubChem CID: 155842050
• Molecular Formula: C21H25F3N6O3
• Molecular Weight: 466.46 g/mol
• Exact Mass: 466.19
• IUPAC Name: 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(CN2Cc3nnn(C)c3C(COCc3ccccc3)C2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24N6O.C2HF3O2/c1-23-9-16(8-20-23)10-25-11-17(19-18(12-25)21-22-24(19)2)14-26-13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-9,17H,10-14H2,1-2H3;(H,6,7)
• InChIKey: ZFUKCMWVHUHEEK-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 98.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.46
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (CID 155842050) is 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is Cn1cc(CN2Cc3nnn(C)c3C(COCc3ccccc3)C2)cn1.O=C(O)C(F)(F)F.

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

The InChIKey is ZFUKCMWVHUHEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O.C2HF3O2/c1-23-9-16(8-20-23)10-25-11-17(19-18(12-25)21-22-24(19)2)14-26-13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-9,17H,10-14H2,1-2H3;(H,6,7).

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

1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 466.46 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).