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

C20H19F5N4O5S2 — CID 154928497

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

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid (PubChem CID 154928497) has the molecular formula C20H19F5N4O5S2 and a molecular weight of 554.52 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(4-methylsulfonylphenyl)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-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 154928497
• Molecular Formula: C20H19F5N4O5S2
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.07
• IUPAC Name: 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
• SMILES: CS(=O)(=O)c1ccc(-c2ccc(Cn3cnn(CC(CN)=C(F)F)c3=O)s2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H18F2N4O3S2.C2HF3O2/c1-29(26,27)15-5-2-12(3-6-15)16-7-4-14(28-16)10-23-11-22-24(18(23)25)9-13(8-21)17(19)20;3-2(4,5)1(6)7/h2-7,11H,8-10,21H2,1H3;(H,6,7)
• InChIKey: PKPIETDNWDLJLB-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 137.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(4-methylsulfonylphenyl)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-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid (CID 154928497) is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(4-methylsulfonylphenyl)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-[[5-(4-methylsulfonylphenyl)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-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ccc(-c2ccc(Cn3cnn(CC(CN)=C(F)F)c3=O)s2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is PKPIETDNWDLJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O3S2.C2HF3O2/c1-29(26,27)15-5-2-12(3-6-15)16-7-4-14(28-16)10-23-11-22-24(18(23)25)9-13(8-21)17(19)20;3-2(4,5)1(6)7/h2-7,11H,8-10,21H2,1H3;(H,6,7).

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

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 554.52 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 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-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154928497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).