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

C21H18F5N7O3S — CID 154928516

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

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid (PubChem CID 154928516) has the molecular formula C21H18F5N7O3S and a molecular weight of 543.48 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 154928516
• Molecular Formula: C21H18F5N7O3S
• Molecular Weight: 543.48 g/mol
• Exact Mass: 543.11
• IUPAC Name: 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
• SMILES: NCC(Cn1ncn(Cc2cc(-c3cccc(-c4ncn[nH]4)c3)cs2)c1=O)=C(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H17F2N7OS.C2HF3O2/c20-17(21)15(6-22)7-28-19(29)27(11-25-28)8-16-5-14(9-30-16)12-2-1-3-13(4-12)18-23-10-24-26-18;3-2(4,5)1(6)7/h1-5,9-11H,6-8,22H2,(H,23,24,26);(H,6,7)
• InChIKey: MJMSRJLSCXJZHO-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 144.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.48
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid (CID 154928516) is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid is NCC(Cn1ncn(Cc2cc(-c3cccc(-c4ncn[nH]4)c3)cs2)c1=O)=C(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is MJMSRJLSCXJZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N7OS.C2HF3O2/c20-17(21)15(6-22)7-28-19(29)27(11-25-28)8-16-5-14(9-30-16)12-2-1-3-13(4-12)18-23-10-24-26-18;3-2(4,5)1(6)7/h1-5,9-11H,6-8,22H2,(H,23,24,26);(H,6,7).

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

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 543.48 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154928516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).