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

C20H19F6N5O5S — CID 171685811

About 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-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-(thiophen-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171685811) has the molecular formula C20H19F6N5O5S and a molecular weight of 555.46 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-(thiophen-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-(thiophen-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171685811
• Molecular Formula: C20H19F6N5O5S
• Molecular Weight: 555.46 g/mol
• Exact Mass: 555.10
• IUPAC Name: 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CNCC2Cn3nnc(-c4ccncc4)c3CO2)c1
• InChI: InChI=1S/C16H17N5OS.2C2HF3O2/c1-2-14(23-7-1)9-18-8-13-10-21-15(11-22-13)16(19-20-21)12-3-5-17-6-4-12;2*3-2(4,5)1(6)7/h1-7,13,18H,8-11H2;2*(H,6,7)
• InChIKey: YXXFILKXCIOGLR-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 139.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.46
LogP ≤ 5	3.36
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-(thiophen-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-(thiophen-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) (CID 171685811) is 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-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-(thiophen-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-(thiophen-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CNCC2Cn3nnc(-c4ccncc4)c3CO2)c1.

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

The InChIKey is YXXFILKXCIOGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS.2C2HF3O2/c1-2-14(23-7-1)9-18-8-13-10-21-15(11-22-13)16(19-20-21)12-3-5-17-6-4-12;2*3-2(4,5)1(6)7/h1-7,13,18H,8-11H2;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-(thiophen-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-(thiophen-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 555.46 g/mol, XLogP of 3.36, 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-(thiophen-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171685811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).