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

C21H19F5N4O4S — CID 154928446

IUPAC4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)c1ccc(-c2ccc(Cn3cnn(CC(CN)=C(F)F)c3=O)s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18F2N4O2S.C2HF3O2/c1-12(26)13-2-4-14(5-3-13)17-7-6-16(28-17)10-24-11-23-25(19(24)27)9-15(8-22)18(20)21;3-2(4,5)1(6)7/h2-7,11H,8-10,22H2,1H3;(H,6,7)
InChIKeyOQZBYKJMSFYFMV-UHFFFAOYSA-N
MW518.46 g/mol
LogP3.77
Rot. Bonds7

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

4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid (PubChem CID 154928446) has the molecular formula C21H19F5N4O4S and a molecular weight of 518.46 g/mol. Its IUPAC name is 4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
PubChem CID154928446
Molecular FormulaC21H19F5N4O4S
Molecular Weight518.46 g/mol
Exact Mass518.10
IUPAC Name4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)c1ccc(-c2ccc(Cn3cnn(CC(CN)=C(F)F)c3=O)s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18F2N4O2S.C2HF3O2/c1-12(26)13-2-4-14(5-3-13)17-7-6-16(28-17)10-24-11-23-25(19(24)27)9-15(8-22)18(20)21;3-2(4,5)1(6)7/h2-7,11H,8-10,22H2,1H3;(H,6,7)
InChIKeyOQZBYKJMSFYFMV-UHFFFAOYSA-N
XLogP3.77
TPSA120.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid (CID 154928446) is 4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid is CC(=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 4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is OQZBYKJMSFYFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O2S.C2HF3O2/c1-12(26)13-2-4-14(5-3-13)17-7-6-16(28-17)10-24-11-23-25(19(24)27)9-15(8-22)18(20)21;3-2(4,5)1(6)7/h2-7,11H,8-10,22H2,1H3;(H,6,7).
What are the key properties of 4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?
4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 518.46 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154928446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).