6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid

C21H18F5N5O5S — CID 154983598

About 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid

6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 154983598) has the molecular formula C21H18F5N5O5S and a molecular weight of 547.46 g/mol. Its IUPAC name is 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 154983598
• Molecular Formula: C21H18F5N5O5S
• Molecular Weight: 547.46 g/mol
• Exact Mass: 547.09
• IUPAC Name: 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid
• SMILES: NCC(Cn1ncn(Cc2ccc(-c3ccc4c(c3)NC(=O)CO4)s2)c1=O)=C(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H17F2N5O3S.C2HF3O2/c20-18(21)12(6-22)7-26-19(28)25(10-23-26)8-13-2-4-16(30-13)11-1-3-15-14(5-11)24-17(27)9-29-15;3-2(4,5)1(6)7/h1-5,10H,6-9,22H2,(H,24,27);(H,6,7)
• InChIKey: HIITWHHZZMWJEJ-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 141.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.46
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid (CID 154983598) is 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid is NCC(Cn1ncn(Cc2ccc(-c3ccc4c(c3)NC(=O)CO4)s2)c1=O)=C(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is HIITWHHZZMWJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O3S.C2HF3O2/c20-18(21)12(6-22)7-26-19(28)25(10-23-26)8-13-2-4-16(30-13)11-1-3-15-14(5-11)24-17(27)9-29-15;3-2(4,5)1(6)7/h1-5,10H,6-9,22H2,(H,24,27);(H,6,7).

What are the key properties of 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid?

6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 547.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154983598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).