1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)

C19H24F6N6O5 — CID 118746567

About 1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)

1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746567) has the molecular formula C19H24F6N6O5 and a molecular weight of 530.43 g/mol. Its IUPAC name is 1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746567
• Molecular Formula: C19H24F6N6O5
• Molecular Weight: 530.43 g/mol
• Exact Mass: 530.17
• IUPAC Name: 1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1nccc1-c1nnn2c1COCC(CNCC1CC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H22N6O.2C2HF3O2/c1-20-13(4-5-17-20)15-14-10-22-9-12(8-21(14)19-18-15)7-16-6-11-2-3-11;2*3-2(4,5)1(6)7/h4-5,11-12,16H,2-3,6-10H2,1H3;2*(H,6,7)
• InChIKey: XRSHJTNVWUPYFV-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 144.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.43
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 118746567) is 1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid) is Cn1nccc1-c1nnn2c1COCC(CNCC1CC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XRSHJTNVWUPYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O.2C2HF3O2/c1-20-13(4-5-17-20)15-14-10-22-9-12(8-21(14)19-18-15)7-16-6-11-2-3-11;2*3-2(4,5)1(6)7/h4-5,11-12,16H,2-3,6-10H2,1H3;2*(H,6,7).

What are the key properties of 1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)?

1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.43 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).