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

C19H21F5N6O3S — CID 174211128

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

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1-ethylpyrazol-4-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid (PubChem CID 174211128) has the molecular formula C19H21F5N6O3S and a molecular weight of 508.47 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1-ethylpyrazol-4-yl)thiophen-2-yl]methyl]-5-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-(1-ethylpyrazol-4-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 174211128
• Molecular Formula: C19H21F5N6O3S
• Molecular Weight: 508.47 g/mol
• Exact Mass: 508.13
• IUPAC Name: 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1-ethylpyrazol-4-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
• SMILES: CCn1cc(-c2ccc(Cn3c(C)nn(CC(CN)=C(F)F)c3=O)s2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H20F2N6OS.C2HF3O2/c1-3-23-8-13(7-21-23)15-5-4-14(27-15)10-24-11(2)22-25(17(24)26)9-12(6-20)16(18)19;3-2(4,5)1(6)7/h4-5,7-8H,3,6,9-10,20H2,1-2H3;(H,6,7)
• InChIKey: YHRXHQAGSQLGFM-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 120.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.47
LogP ≤ 5	3.09
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-(1-ethylpyrazol-4-yl)thiophen-2-yl]methyl]-5-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-(1-ethylpyrazol-4-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid (CID 174211128) is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1-ethylpyrazol-4-yl)thiophen-2-yl]methyl]-5-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-(1-ethylpyrazol-4-yl)thiophen-2-yl]methyl]-5-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-(1-ethylpyrazol-4-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid is CCn1cc(-c2ccc(Cn3c(C)nn(CC(CN)=C(F)F)c3=O)s2)cn1.O=C(O)C(F)(F)F.

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

The InChIKey is YHRXHQAGSQLGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N6OS.C2HF3O2/c1-3-23-8-13(7-21-23)15-5-4-14(27-15)10-24-11(2)22-25(17(24)26)9-12(6-20)16(18)19;3-2(4,5)1(6)7/h4-5,7-8H,3,6,9-10,20H2,1-2H3;(H,6,7).

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

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1-ethylpyrazol-4-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 508.47 g/mol, XLogP of 3.09, 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-(1-ethylpyrazol-4-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174211128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).