(1-methyl-1,2,4-triazol-3-yl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;2,2,2-trifluoroacetic acid

C17H21F3N6O4 — CID 155865330

About (1-methyl-1,2,4-triazol-3-yl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;2,2,2-trifluoroacetic acid

(1-methyl-1,2,4-triazol-3-yl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155865330) has the molecular formula C17H21F3N6O4 and a molecular weight of 430.39 g/mol. Its IUPAC name is (1-methyl-1,2,4-triazol-3-yl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (1-methyl-1,2,4-triazol-3-yl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155865330
• Molecular Formula: C17H21F3N6O4
• Molecular Weight: 430.39 g/mol
• Exact Mass: 430.16
• IUPAC Name: (1-methyl-1,2,4-triazol-3-yl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: Cn1cnc(C(=O)N2CCOC3C(Cn4cccn4)CCC32)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H20N6O2.C2HF3O2/c1-19-10-16-14(18-19)15(22)21-7-8-23-13-11(3-4-12(13)21)9-20-6-2-5-17-20;3-2(4,5)1(6)7/h2,5-6,10-13H,3-4,7-9H2,1H3;(H,6,7)
• InChIKey: NUQNQQXPPPAGQI-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 115.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.39
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1-methyl-1,2,4-triazol-3-yl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (1-methyl-1,2,4-triazol-3-yl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;2,2,2-trifluoroacetic acid (CID 155865330) is (1-methyl-1,2,4-triazol-3-yl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (1-methyl-1,2,4-triazol-3-yl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (1-methyl-1,2,4-triazol-3-yl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;2,2,2-trifluoroacetic acid is Cn1cnc(C(=O)N2CCOC3C(Cn4cccn4)CCC32)n1.O=C(O)C(F)(F)F.

What is the InChIKey of (1-methyl-1,2,4-triazol-3-yl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is NUQNQQXPPPAGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2.C2HF3O2/c1-19-10-16-14(18-19)15(22)21-7-8-23-13-11(3-4-12(13)21)9-20-6-2-5-17-20;3-2(4,5)1(6)7/h2,5-6,10-13H,3-4,7-9H2,1H3;(H,6,7).

What are the key properties of (1-methyl-1,2,4-triazol-3-yl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;2,2,2-trifluoroacetic acid?

(1-methyl-1,2,4-triazol-3-yl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 430.39 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methyl-1,2,4-triazol-3-yl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).