1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)

C21H20F6N6O5 — CID 118745743

About 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)

1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745743) has the molecular formula C21H20F6N6O5 and a molecular weight of 550.42 g/mol. Its IUPAC name is 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118745743
• Molecular Formula: C21H20F6N6O5
• Molecular Weight: 550.42 g/mol
• Exact Mass: 550.14
• IUPAC Name: 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CNCC2Cn3nnc(-c4ccncc4)c3CO2)nc1
• InChI: InChI=1S/C17H18N6O.2C2HF3O2/c1-2-6-20-14(3-1)9-19-10-15-11-23-16(12-24-15)17(21-22-23)13-4-7-18-8-5-13;2*3-2(4,5)1(6)7/h1-8,15,19H,9-12H2;2*(H,6,7)
• InChIKey: QKURCJMFOPTITE-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 152.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.42
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) (CID 118745743) is 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CNCC2Cn3nnc(-c4ccncc4)c3CO2)nc1.

What is the InChIKey of 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QKURCJMFOPTITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O.2C2HF3O2/c1-2-6-20-14(3-1)9-19-10-15-11-23-16(12-24-15)17(21-22-23)13-4-7-18-8-5-13;2*3-2(4,5)1(6)7/h1-8,15,19H,9-12H2;2*(H,6,7).

What are the key properties of 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)?

1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 550.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).