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

C19H20FN5O2S — CID 139513140

IUPAC5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-cyclopropylpyridin-2-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(=O)n(C4CC4)c3)s2)c1=O
InChIInChI=1S/C19H20FN5O2S/c20-7-13(8-21)9-25-19(27)23(12-22-25)11-16-4-5-17(28-16)14-1-6-18(26)24(10-14)15-2-3-15/h1,4-7,10,12,15H,2-3,8-9,11,21H2/b13-7+
InChIKeyZNYQBNKRKFZBQC-NTUHNPAUSA-N
MW401.47 g/mol
LogP2.13
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-cyclopropylpyridin-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-cyclopropylpyridin-2-one (PubChem CID 139513140) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 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-cyclopropylpyridin-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-cyclopropylpyridin-2-one
PubChem CID139513140
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-cyclopropylpyridin-2-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(=O)n(C4CC4)c3)s2)c1=O
InChIInChI=1S/C19H20FN5O2S/c20-7-13(8-21)9-25-19(27)23(12-22-25)11-16-4-5-17(28-16)14-1-6-18(26)24(10-14)15-2-3-15/h1,4-7,10,12,15H,2-3,8-9,11,21H2/b13-7+
InChIKeyZNYQBNKRKFZBQC-NTUHNPAUSA-N
XLogP2.13
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.13
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-cyclopropylpyridin-2-one with MolForge

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Related Compounds

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 139510651
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
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-(2-methylsulfonylethyl)pyridin-2-one
CID 139511236
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one
CID 139513797
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one
CID 146195895
4-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one
CID 146195923
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-benzylpyridin-2-one
CID 146195930
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146196021
5-[5-[[1-[2-(Aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-4-fluorothiophen-2-yl]-1-ethylpyridin-2-one
CID 153607552
4-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-1,2,4-triazol-3-one
CID 153607567
5-[5-[[1-[2-(Aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-propan-2-ylpyridin-2-one
CID 153607665
5-[5-[[1-[2-(Aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one
CID 153607669

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-cyclopropylpyridin-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-cyclopropylpyridin-2-one (CID 139513140) is 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-cyclopropylpyridin-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-cyclopropylpyridin-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-cyclopropylpyridin-2-one is NC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(=O)n(C4CC4)c3)s2)c1=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-cyclopropylpyridin-2-one?
The InChIKey is ZNYQBNKRKFZBQC-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c20-7-13(8-21)9-25-19(27)23(12-22-25)11-16-4-5-17(28-16)14-1-6-18(26)24(10-14)15-2-3-15/h1,4-7,10,12,15H,2-3,8-9,11,21H2/b13-7+.
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-cyclopropylpyridin-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-cyclopropylpyridin-2-one has a molecular weight of 401.47 g/mol, XLogP of 2.13, 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-cyclopropylpyridin-2-one is sourced from PubChem (CID 139513140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).