5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-propan-2-ylpyridin-2-one

C19H22FN5O2S — CID 139510883

IUPAC5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-propan-2-ylpyridin-2-one
SMILESCC(C)n1cc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)ccc1=O
InChIInChI=1S/C19H22FN5O2S/c1-13(2)24-10-15(3-6-18(24)26)17-5-4-16(28-17)11-23-12-22-25(19(23)27)9-14(7-20)8-21/h3-7,10,12-13H,8-9,11,21H2,1-2H3/b14-7+
InChIKeyATFSIZMUFYRITM-VGOFMYFVSA-N
MW403.48 g/mol
LogP2.38
Rot. Bonds7

About 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-propan-2-ylpyridin-2-one

5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-propan-2-ylpyridin-2-one (PubChem CID 139510883) has the molecular formula C19H22FN5O2S and a molecular weight of 403.48 g/mol. Its IUPAC name is 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-propan-2-ylpyridin-2-one
PubChem CID139510883
Molecular FormulaC19H22FN5O2S
Molecular Weight403.48 g/mol
Exact Mass403.15
IUPAC Name5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-propan-2-ylpyridin-2-one
SMILESCC(C)n1cc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)ccc1=O
InChIInChI=1S/C19H22FN5O2S/c1-13(2)24-10-15(3-6-18(24)26)17-5-4-16(28-17)11-23-12-22-25(19(23)27)9-14(7-20)8-21/h3-7,10,12-13H,8-9,11,21H2,1-2H3/b14-7+
InChIKeyATFSIZMUFYRITM-VGOFMYFVSA-N
XLogP2.38
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-propan-2-ylpyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-propan-2-ylpyridin-2-one?
The IUPAC name of 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-propan-2-ylpyridin-2-one (CID 139510883) is 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-propan-2-ylpyridin-2-one.
What is the SMILES notation for 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-propan-2-ylpyridin-2-one?
The canonical SMILES for 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-propan-2-ylpyridin-2-one is CC(C)n1cc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)ccc1=O.
What is the InChIKey of 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-propan-2-ylpyridin-2-one?
The InChIKey is ATFSIZMUFYRITM-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H22FN5O2S/c1-13(2)24-10-15(3-6-18(24)26)17-5-4-16(28-17)11-23-12-22-25(19(23)27)9-14(7-20)8-21/h3-7,10,12-13H,8-9,11,21H2,1-2H3/b14-7+.
What are the key properties of 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-propan-2-ylpyridin-2-one?
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-propan-2-ylpyridin-2-one has a molecular weight of 403.48 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 139510883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).